1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane

C295H326N14O36S23 — CID 159955795

IUPAC1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane
SMILESC1=COc2ccccc2C1.C1CC2CNCC(C1)O2.C1CSC2CC2C1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2N1.O=S1(=O)CCCC2CC21.O=S1(=O)CCCc2ccccc21.O=S1(=O)CCNc2ccccc21.O=S1(=O)CCc2ccccc21.O=S1(=O)CCc2ccccc21.O=S1(=O)CCc2ccccc2C1.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1CCCC2CC21.O=S1CCCc2ccccc21.O=S1CCNc2ccccc21.O=S1CCc2ccccc21.O=S1CCc2ccccc2C1.O=S1COc2ccccc21.O=S1Cc2ccccc2C1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)COC2.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2
InChIInChI=1S/2C9H11N.2C9H10O2S.2C9H10OS.C9H10O.C9H8O.C9H10O.2C9H10S.C8H10N2.C8H9NO2S.C8H9NOS.C8H9NO.2C8H7NO.C8H9NS.3C8H9N.2C8H8O2S.2C8H8OS.2C8H8O.C8H8S.C7H13NO.C7H6O4S2.C7H6O2S.C7H6O2.C7H6OS.C7H6S2.C6H10O2S.C6H10OS.C6H10S/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;10-12(11)7-3-5-8-4-1-2-6-9(8)12;10-12(11)6-5-8-3-1-2-4-9(8)7-12;10-11-7-3-5-8-4-1-2-6-9(8)11;10-11-6-5-8-3-1-2-4-9(8)7-11;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;10-12(11)6-5-9-7-3-1-2-4-8(7)12;10-11-6-5-9-7-3-1-2-4-8(7)11;1-2-4-8-7(3-1)9-5-6-10-8;2*10-8-5-6-3-1-2-4-7(6)9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;2*9-11(10)6-5-7-3-1-2-4-8(7)11;9-10-5-7-3-1-2-4-8(7)6-10;9-10-6-5-7-3-1-2-4-8(7)10;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-7(3-1)9-6;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;8-10-5-9-6-3-1-2-4-7(6)10;3*1-2-4-7-6(3-1)8-5-9-7;7-9(8)3-1-2-5-4-6(5)9;7-8-3-1-2-5-4-6(5)8;1-2-5-4-6(5)7-3-1/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4,6H,3,5,7H2;1-4,6-7H,5H2;1-4H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-4,9-10H,5-6H2;1-4,9H,5-6H2;1-4,9H,5-6H2;1-4,9H,5-6H2;2*1-4H,5H2,(H,9,10);1-4,9H,5-6H2;3*1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-4H,5-6H2;3*1-4H,5-6H2;6-8H,1-5H2;1-4H,5H2;1-4H,5H2;3*1-4H,5H2;5-6H,1-4H2;5-6H,1-4H2;5-6H,1-4H2
InChIKeyOCRUHLDGCSVDFI-UHFFFAOYSA-N
MW5381.46 g/mol
LogP56.74
Rot. Bonds

About 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane

1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane (PubChem CID 159955795) has the molecular formula C295H326N14O36S23 and a molecular weight of 5381.46 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane
PubChem CID159955795
Molecular FormulaC295H326N14O36S23
Molecular Weight5381.46 g/mol
Exact Mass5375.77
IUPAC Name1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane
SMILESC1=COc2ccccc2C1.C1CC2CNCC(C1)O2.C1CSC2CC2C1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2N1.O=S1(=O)CCCC2CC21.O=S1(=O)CCCc2ccccc21.O=S1(=O)CCNc2ccccc21.O=S1(=O)CCc2ccccc21.O=S1(=O)CCc2ccccc21.O=S1(=O)CCc2ccccc2C1.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1CCCC2CC21.O=S1CCCc2ccccc21.O=S1CCNc2ccccc21.O=S1CCc2ccccc21.O=S1CCc2ccccc2C1.O=S1COc2ccccc21.O=S1Cc2ccccc2C1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)COC2.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2
InChIInChI=1S/2C9H11N.2C9H10O2S.2C9H10OS.C9H10O.C9H8O.C9H10O.2C9H10S.C8H10N2.C8H9NO2S.C8H9NOS.C8H9NO.2C8H7NO.C8H9NS.3C8H9N.2C8H8O2S.2C8H8OS.2C8H8O.C8H8S.C7H13NO.C7H6O4S2.C7H6O2S.C7H6O2.C7H6OS.C7H6S2.C6H10O2S.C6H10OS.C6H10S/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;10-12(11)7-3-5-8-4-1-2-6-9(8)12;10-12(11)6-5-8-3-1-2-4-9(8)7-12;10-11-7-3-5-8-4-1-2-6-9(8)11;10-11-6-5-8-3-1-2-4-9(8)7-11;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;10-12(11)6-5-9-7-3-1-2-4-8(7)12;10-11-6-5-9-7-3-1-2-4-8(7)11;1-2-4-8-7(3-1)9-5-6-10-8;2*10-8-5-6-3-1-2-4-7(6)9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;2*9-11(10)6-5-7-3-1-2-4-8(7)11;9-10-5-7-3-1-2-4-8(7)6-10;9-10-6-5-7-3-1-2-4-8(7)10;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-7(3-1)9-6;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;8-10-5-9-6-3-1-2-4-7(6)10;3*1-2-4-7-6(3-1)8-5-9-7;7-9(8)3-1-2-5-4-6(5)9;7-8-3-1-2-5-4-6(5)8;1-2-5-4-6(5)7-3-1/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4,6H,3,5,7H2;1-4,6-7H,5H2;1-4H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-4,9-10H,5-6H2;1-4,9H,5-6H2;1-4,9H,5-6H2;1-4,9H,5-6H2;2*1-4H,5H2,(H,9,10);1-4,9H,5-6H2;3*1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-4H,5-6H2;3*1-4H,5-6H2;6-8H,1-5H2;1-4H,5H2;1-4H,5H2;3*1-4H,5H2;5-6H,1-4H2;5-6H,1-4H2;5-6H,1-4H2
InChIKeyOCRUHLDGCSVDFI-UHFFFAOYSA-N
XLogP56.74
TPSA696.70 Ų
H-Bond Donors14
H-Bond Acceptors56
Rotatable Bonds
Heavy Atoms368
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005381.46
LogP ≤ 556.74
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1056

Analyze 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane?
The IUPAC name of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane (CID 159955795) is 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane.
What is the SMILES notation for 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane?
The canonical SMILES for 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane is C1=COc2ccccc2C1.C1CC2CNCC(C1)O2.C1CSC2CC2C1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2N1.O=S1(=O)CCCC2CC21.O=S1(=O)CCCc2ccccc21.O=S1(=O)CCNc2ccccc21.O=S1(=O)CCc2ccccc21.O=S1(=O)CCc2ccccc21.O=S1(=O)CCc2ccccc2C1.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1CCCC2CC21.O=S1CCCc2ccccc21.O=S1CCNc2ccccc21.O=S1CCc2ccccc21.O=S1CCc2ccccc2C1.O=S1COc2ccccc21.O=S1Cc2ccccc2C1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)COC2.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2.
What is the InChIKey of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane?
The InChIKey is OCRUHLDGCSVDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N.2C9H10O2S.2C9H10OS.C9H10O.C9H8O.C9H10O.2C9H10S.C8H10N2.C8H9NO2S.C8H9NOS.C8H9NO.2C8H7NO.C8H9NS.3C8H9N.2C8H8O2S.2C8H8OS.2C8H8O.C8H8S.C7H13NO.C7H6O4S2.C7H6O2S.C7H6O2.C7H6OS.C7H6S2.C6H10O2S.C6H10OS.C6H10S/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;10-12(11)7-3-5-8-4-1-2-6-9(8)12;10-12(11)6-5-8-3-1-2-4-9(8)7-12;10-11-7-3-5-8-4-1-2-6-9(8)11;10-11-6-5-8-3-1-2-4-9(8)7-11;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;10-12(11)6-5-9-7-3-1-2-4-8(7)12;10-11-6-5-9-7-3-1-2-4-8(7)11;1-2-4-8-7(3-1)9-5-6-10-8;2*10-8-5-6-3-1-2-4-7(6)9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;2*9-11(10)6-5-7-3-1-2-4-8(7)11;9-10-5-7-3-1-2-4-8(7)6-10;9-10-6-5-7-3-1-2-4-8(7)10;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-7(3-1)9-6;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;8-10-5-9-6-3-1-2-4-7(6)10;3*1-2-4-7-6(3-1)8-5-9-7;7-9(8)3-1-2-5-4-6(5)9;7-8-3-1-2-5-4-6(5)8;1-2-5-4-6(5)7-3-1/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4,6H,3,5,7H2;1-4,6-7H,5H2;1-4H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-4,9-10H,5-6H2;1-4,9H,5-6H2;1-4,9H,5-6H2;1-4,9H,5-6H2;2*1-4H,5H2,(H,9,10);1-4,9H,5-6H2;3*1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-4H,5-6H2;3*1-4H,5-6H2;6-8H,1-5H2;1-4H,5H2;1-4H,5H2;3*1-4H,5H2;5-6H,1-4H2;5-6H,1-4H2;5-6H,1-4H2.
What are the key properties of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane?
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane has a molecular weight of 5381.46 g/mol, XLogP of 56.74, 0 rotatable bonds, 14 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);bis(1,3-dihydroindol-2-one);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide;2λ4-thiabicyclo[4.1.0]heptane 2-oxide;9-oxa-3-azabicyclo[3.3.1]nonane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoxaline;2-thiabicyclo[4.1.0]heptane is sourced from PubChem (CID 159955795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).