1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine

C243H258F10N6O48S10 — CID 165064271

IUPAC1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine
SMILESCC(C)c1c(O)cc2c(c1O)OCCO2.CC(C)c1cc(O)c2c(c1)OCCO2.CC(C)c1cc(O)c2c(c1O)OCCO2.CC(C)c1cc2c(c(O)c1O)OCCO2.CC(C)c1cc2c(cc1O)OCCO2.CC(C)c1ccc2c(c1O)OCCO2.COc1c(C)c(C(C)C)cc2c1OCCO2.COc1c2c(cc(C)c1C(C)C)OCCO2.COc1cc(C(C)C)c(OC)c2c1OCCO2.FC1(F)Oc2ccccc2O1.FC1(F)Oc2ccccc2OC1(F)F.FC1(F)Oc2ccccc2SC1(F)F.OC1COc2ccccc2O1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C13H18O4.2C13H18O3.3C11H14O4.3C11H14O3.C9H10O.C9H10S.C8H4F4O2.C8H4F4OS.C8H8O3.C8H8O2.C8H8OS.C8H8O.C8H8S2.C8H8S.C7H4F2O2.2C7H6N2.C7H5NO.C7H5NS.C7H6O2.C7H6OS.C7H6S2/c1-8(2)9-7-10(14-3)12-13(11(9)15-4)17-6-5-16-12;1-8(2)10-7-11-13(16-6-5-15-11)12(14-4)9(10)3;1-8(2)11-9(3)7-10-12(13(11)14-4)16-6-5-15-10;1-6(2)9-7(12)5-8-11(10(9)13)15-4-3-14-8;1-6(2)7-5-8-11(10(13)9(7)12)15-4-3-14-8;1-6(2)7-5-8(12)10-11(9(7)13)15-4-3-14-10;1-7(2)8-5-10-11(6-9(8)12)14-4-3-13-10;1-7(2)8-5-9(12)11-10(6-8)13-3-4-14-11;1-7(2)8-3-4-9-11(10(8)12)14-6-5-13-9;2*1-2-6-9-8(4-1)5-3-7-10-9;2*9-7(10)8(11,12)14-6-4-2-1-3-5(6)13-7;9-8-5-10-6-3-1-2-4-7(6)11-8;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;8-7(9)10-5-3-1-2-4-6(5)11-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;5*1-2-4-7-6(3-1)8-5-9-7/h7-8H,5-6H2,1-4H3;2*7-8H,5-6H2,1-4H3;3*5-6,12-13H,3-4H2,1-2H3;2*5-7,12H,3-4H2,1-2H3;3-4,7,12H,5-6H2,1-2H3;2*1-2,4,6H,3,5,7H2;2*1-4H;1-4,8-9H,5H2;2*1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H;2*1-5H,(H,8,9);2*1-5H;3*1-4H,5H2
InChIKeyRSBMXHQNRWQKHF-UHFFFAOYSA-N
MW4541.38 g/mol
LogP58.86
Rot. Bonds13

About 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine

1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine (PubChem CID 165064271) has the molecular formula C243H258F10N6O48S10 and a molecular weight of 4541.38 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine
PubChem CID165064271
Molecular FormulaC243H258F10N6O48S10
Molecular Weight4541.38 g/mol
Exact Mass4537.50
IUPAC Name1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine
SMILESCC(C)c1c(O)cc2c(c1O)OCCO2.CC(C)c1cc(O)c2c(c1)OCCO2.CC(C)c1cc(O)c2c(c1O)OCCO2.CC(C)c1cc2c(c(O)c1O)OCCO2.CC(C)c1cc2c(cc1O)OCCO2.CC(C)c1ccc2c(c1O)OCCO2.COc1c(C)c(C(C)C)cc2c1OCCO2.COc1c2c(cc(C)c1C(C)C)OCCO2.COc1cc(C(C)C)c(OC)c2c1OCCO2.FC1(F)Oc2ccccc2O1.FC1(F)Oc2ccccc2OC1(F)F.FC1(F)Oc2ccccc2SC1(F)F.OC1COc2ccccc2O1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C13H18O4.2C13H18O3.3C11H14O4.3C11H14O3.C9H10O.C9H10S.C8H4F4O2.C8H4F4OS.C8H8O3.C8H8O2.C8H8OS.C8H8O.C8H8S2.C8H8S.C7H4F2O2.2C7H6N2.C7H5NO.C7H5NS.C7H6O2.C7H6OS.C7H6S2/c1-8(2)9-7-10(14-3)12-13(11(9)15-4)17-6-5-16-12;1-8(2)10-7-11-13(16-6-5-15-11)12(14-4)9(10)3;1-8(2)11-9(3)7-10-12(13(11)14-4)16-6-5-15-10;1-6(2)9-7(12)5-8-11(10(9)13)15-4-3-14-8;1-6(2)7-5-8-11(10(13)9(7)12)15-4-3-14-8;1-6(2)7-5-8(12)10-11(9(7)13)15-4-3-14-10;1-7(2)8-5-10-11(6-9(8)12)14-4-3-13-10;1-7(2)8-5-9(12)11-10(6-8)13-3-4-14-11;1-7(2)8-3-4-9-11(10(8)12)14-6-5-13-9;2*1-2-6-9-8(4-1)5-3-7-10-9;2*9-7(10)8(11,12)14-6-4-2-1-3-5(6)13-7;9-8-5-10-6-3-1-2-4-7(6)11-8;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;8-7(9)10-5-3-1-2-4-6(5)11-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;5*1-2-4-7-6(3-1)8-5-9-7/h7-8H,5-6H2,1-4H3;2*7-8H,5-6H2,1-4H3;3*5-6,12-13H,3-4H2,1-2H3;2*5-7,12H,3-4H2,1-2H3;3-4,7,12H,5-6H2,1-2H3;2*1-2,4,6H,3,5,7H2;2*1-4H;1-4,8-9H,5H2;2*1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H;2*1-5H,(H,8,9);2*1-5H;3*1-4H,5H2
InChIKeyRSBMXHQNRWQKHF-UHFFFAOYSA-N
XLogP58.86
TPSA640.09 Ų
H-Bond Donors12
H-Bond Acceptors62
Rotatable Bonds13
Heavy Atoms317
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004541.38
LogP ≤ 558.86
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1062

Analyze 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine?
The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine (CID 165064271) is 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine.
What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine?
The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine is CC(C)c1c(O)cc2c(c1O)OCCO2.CC(C)c1cc(O)c2c(c1)OCCO2.CC(C)c1cc(O)c2c(c1O)OCCO2.CC(C)c1cc2c(c(O)c1O)OCCO2.CC(C)c1cc2c(cc1O)OCCO2.CC(C)c1ccc2c(c1O)OCCO2.COc1c(C)c(C(C)C)cc2c1OCCO2.COc1c2c(cc(C)c1C(C)C)OCCO2.COc1cc(C(C)C)c(OC)c2c1OCCO2.FC1(F)Oc2ccccc2O1.FC1(F)Oc2ccccc2OC1(F)F.FC1(F)Oc2ccccc2SC1(F)F.OC1COc2ccccc2O1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.c1ccc2ocnc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine?
The InChIKey is RSBMXHQNRWQKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4.2C13H18O3.3C11H14O4.3C11H14O3.C9H10O.C9H10S.C8H4F4O2.C8H4F4OS.C8H8O3.C8H8O2.C8H8OS.C8H8O.C8H8S2.C8H8S.C7H4F2O2.2C7H6N2.C7H5NO.C7H5NS.C7H6O2.C7H6OS.C7H6S2/c1-8(2)9-7-10(14-3)12-13(11(9)15-4)17-6-5-16-12;1-8(2)10-7-11-13(16-6-5-15-11)12(14-4)9(10)3;1-8(2)11-9(3)7-10-12(13(11)14-4)16-6-5-15-10;1-6(2)9-7(12)5-8-11(10(9)13)15-4-3-14-8;1-6(2)7-5-8-11(10(13)9(7)12)15-4-3-14-8;1-6(2)7-5-8(12)10-11(9(7)13)15-4-3-14-10;1-7(2)8-5-10-11(6-9(8)12)14-4-3-13-10;1-7(2)8-5-9(12)11-10(6-8)13-3-4-14-11;1-7(2)8-3-4-9-11(10(8)12)14-6-5-13-9;2*1-2-6-9-8(4-1)5-3-7-10-9;2*9-7(10)8(11,12)14-6-4-2-1-3-5(6)13-7;9-8-5-10-6-3-1-2-4-7(6)11-8;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;8-7(9)10-5-3-1-2-4-6(5)11-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;5*1-2-4-7-6(3-1)8-5-9-7/h7-8H,5-6H2,1-4H3;2*7-8H,5-6H2,1-4H3;3*5-6,12-13H,3-4H2,1-2H3;2*5-7,12H,3-4H2,1-2H3;3-4,7,12H,5-6H2,1-2H3;2*1-2,4,6H,3,5,7H2;2*1-4H;1-4,8-9H,5H2;2*1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H;2*1-5H,(H,8,9);2*1-5H;3*1-4H,5H2.
What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine?
1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine has a molecular weight of 4541.38 g/mol, XLogP of 58.86, 13 rotatable bonds, 12 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1,3-benzothiazole;1,3-benzoxathiole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodioxin-3-ol;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;5-methoxy-6-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-methoxy-7-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,7-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,8-diol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5,6-diol;6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol;2,2,3,3-tetrafluoro-1,4-benzodioxine;2,2,3,3-tetrafluoro-1,4-benzoxathiine is sourced from PubChem (CID 165064271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).