1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline

C263H272N12O34S22 — CID 158241162

IUPAC1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline
SMILESC1=COc2ccccc2C1.O=S1(=O)CCCc2ccccc21.O=S1(=O)CCc2ccccc21.O=S1(=O)CCc2ccccc2C1.O=S1(=O)CNc2ccccc21.O=S1(=O)COc2ccccc21.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1(=O)Cc2ccccc2C1.O=S1CCCc2ccccc21.O=S1CCc2ccccc21.O=S1CCc2ccccc2C1.O=S1CNc2ccccc21.O=S1COc2ccccc21.O=S1Cc2ccccc2C1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.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)CSC2.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCN2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2
InChIInChI=1S/C9H11N.2C9H10O2S.2C9H10OS.C9H10O.C9H8O.C9H10O.2C9H10S.C8H10N2.C8H9NO.2C8H9N.2C8H8O2S.2C8H8OS.2C8H8O.2C8H8S.C7H8N2.C7H7NO2S.C7H7NOS.C7H7NO.C7H7NS.C7H6O4S2.C7H6O3S.C7H6O2S.C7H6O2.C7H6OS.C7H6S2/c1-2-4-9-7-10-6-5-8(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;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;9-11(10)5-7-3-1-2-4-8(7)6-11;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;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;9-11(10)5-8-6-3-1-2-4-7(6)11;9-10-5-8-6-3-1-2-4-7(6)10;2*1-2-4-7-6(3-1)8-5-9-7;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;8-11(9)5-10-6-3-1-2-4-7(6)11;8-10-5-9-6-3-1-2-4-7(6)10;3*1-2-4-7-6(3-1)8-5-9-7/h1-4,10H,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;2*1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-4H,5-6H2;4*1-4H,5-6H2;1-4,8-9H,5H2;1-4,8H,5H2;1-4,8H,5H2;2*1-4,8H,5H2;1-4H,5H2;1-4H,5H2;1-4H,5H2;3*1-4H,5H2
InChIKeyGFOBIZFNDXMWMJ-UHFFFAOYSA-N
MW4850.59 g/mol
LogP52.89
Rot. Bonds

About 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline

1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline (PubChem CID 158241162) has the molecular formula C263H272N12O34S22 and a molecular weight of 4850.59 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline.

Molecular Properties

Compound Name1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline
PubChem CID158241162
Molecular FormulaC263H272N12O34S22
Molecular Weight4850.59 g/mol
Exact Mass4845.38
IUPAC Name1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline
SMILESC1=COc2ccccc2C1.O=S1(=O)CCCc2ccccc21.O=S1(=O)CCc2ccccc21.O=S1(=O)CCc2ccccc2C1.O=S1(=O)CNc2ccccc21.O=S1(=O)COc2ccccc21.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1(=O)Cc2ccccc2C1.O=S1CCCc2ccccc21.O=S1CCc2ccccc21.O=S1CCc2ccccc2C1.O=S1CNc2ccccc21.O=S1COc2ccccc21.O=S1Cc2ccccc2C1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.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)CSC2.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCN2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2
InChIInChI=1S/C9H11N.2C9H10O2S.2C9H10OS.C9H10O.C9H8O.C9H10O.2C9H10S.C8H10N2.C8H9NO.2C8H9N.2C8H8O2S.2C8H8OS.2C8H8O.2C8H8S.C7H8N2.C7H7NO2S.C7H7NOS.C7H7NO.C7H7NS.C7H6O4S2.C7H6O3S.C7H6O2S.C7H6O2.C7H6OS.C7H6S2/c1-2-4-9-7-10-6-5-8(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;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;9-11(10)5-7-3-1-2-4-8(7)6-11;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;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;9-11(10)5-8-6-3-1-2-4-7(6)11;9-10-5-8-6-3-1-2-4-7(6)10;2*1-2-4-7-6(3-1)8-5-9-7;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;8-11(9)5-10-6-3-1-2-4-7(6)11;8-10-5-9-6-3-1-2-4-7(6)10;3*1-2-4-7-6(3-1)8-5-9-7/h1-4,10H,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;2*1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-4H,5-6H2;4*1-4H,5-6H2;1-4,8-9H,5H2;1-4,8H,5H2;1-4,8H,5H2;2*1-4,8H,5H2;1-4H,5H2;1-4H,5H2;1-4H,5H2;3*1-4H,5H2
InChIKeyGFOBIZFNDXMWMJ-UHFFFAOYSA-N
XLogP52.89
TPSA630.66 Ų
H-Bond Donors12
H-Bond Acceptors54
Rotatable Bonds
Heavy Atoms331
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004850.59
LogP ≤ 552.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1054

Analyze 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline with MolForge

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What is the IUPAC name of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline?
The IUPAC name of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline (CID 158241162) is 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline.
What is the SMILES notation for 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline?
The canonical SMILES for 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline is C1=COc2ccccc2C1.O=S1(=O)CCCc2ccccc21.O=S1(=O)CCc2ccccc21.O=S1(=O)CCc2ccccc2C1.O=S1(=O)CNc2ccccc21.O=S1(=O)COc2ccccc21.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1(=O)Cc2ccccc2C1.O=S1CCCc2ccccc21.O=S1CCc2ccccc21.O=S1CCc2ccccc2C1.O=S1CNc2ccccc21.O=S1COc2ccccc21.O=S1Cc2ccccc2C1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.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)CSC2.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCN2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCS2.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;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline?
The InChIKey is GFOBIZFNDXMWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.2C9H10O2S.2C9H10OS.C9H10O.C9H8O.C9H10O.2C9H10S.C8H10N2.C8H9NO.2C8H9N.2C8H8O2S.2C8H8OS.2C8H8O.2C8H8S.C7H8N2.C7H7NO2S.C7H7NOS.C7H7NO.C7H7NS.C7H6O4S2.C7H6O3S.C7H6O2S.C7H6O2.C7H6OS.C7H6S2/c1-2-4-9-7-10-6-5-8(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;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;9-11(10)5-7-3-1-2-4-8(7)6-11;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;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;9-11(10)5-8-6-3-1-2-4-7(6)11;9-10-5-8-6-3-1-2-4-7(6)10;2*1-2-4-7-6(3-1)8-5-9-7;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;8-11(9)5-10-6-3-1-2-4-7(6)11;8-10-5-9-6-3-1-2-4-7(6)10;3*1-2-4-7-6(3-1)8-5-9-7/h1-4,10H,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;2*1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-4H,5-6H2;4*1-4H,5-6H2;1-4,8-9H,5H2;1-4,8H,5H2;1-4,8H,5H2;2*1-4,8H,5H2;1-4H,5H2;1-4H,5H2;1-4H,5H2;3*1-4H,5H2.
What are the key properties of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline?
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline has a molecular weight of 4850.59 g/mol, XLogP of 52.89, 0 rotatable bonds, 12 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;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;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;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-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoxaline is sourced from PubChem (CID 158241162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).