1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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
C282H289F10N9O52S12 — CID 157399908
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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(cc1O)OCCO2.CC(C)c1ccc2c(c1O)OCCO2.COc1c(C(C)C)cc2c(c1O)OCCO2.COc1c(C(C)C)cc2c(c1OC)OCCO2.COc1cc(C(C)C)c(OC)c2c1OCCO2.COc1cc2c(c(OC)c1C(C)C)OCCO2.FC1(F)Oc2ccccc2O1.FC1(F)Oc2ccccc2OC1(F)F.FC1(F)Oc2ccccc2SC1(F)F.OC1COc2ccccc2O1.c1ccc2[nH]ccc2c1.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.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1
InChIInChI=1S/3C13H18O4.C12H16O4.2C11H14O4.3C11H14O3.C9H10O.C9H10S.C8H4F4O2.C8H4F4OS.C8H7N.C8H8O3.C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S2.C8H8S.C8H6S.C7H4F2O2.2C7H6N2.2C7H5NO.2C7H5NS.C7H6O2.C7H6OS.C7H6S2/c1-8(2)11-9(14-3)7-10-12(13(11)15-4)17-6-5-16-10;1-8(2)9-7-10-12(17-6-5-16-10)13(15-4)11(9)14-3;1-8(2)9-7-10(14-3)12-13(11(9)15-4)17-6-5-16-12;1-7(2)8-6-9-12(16-5-4-15-9)10(13)11(8)14-3;1-6(2)9-7(12)5-8-11(10(9)13)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;1-2-4-8-7(3-1)5-6-9-8;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;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*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;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7/h3*7-8H,5-6H2,1-4H3;6-7,13H,4-5H2,1-3H3;2*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;1-6,9H;1-4,8-9H,5H2;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H;2*1-5H,(H,8,9);4*1-5H;3*1-4H,5H2
InChIKeyBNAIAVROYJSAAH-UHFFFAOYSA-N
MW5211.21 g/mol
LogP70.19
Rot. Bonds16
About 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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 157399908) has the molecular formula C282H289F10N9O52S12 and a molecular weight of 5211.21 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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 Name | 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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 | 157399908 |
| Molecular Formula | C282H289F10N9O52S12 |
| Molecular Weight | 5211.21 g/mol |
| Exact Mass | 5206.67 |
| IUPAC Name | 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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 |
| SMILES | CC(C)c1c(O)cc2c(c1O)OCCO2.CC(C)c1cc(O)c2c(c1)OCCO2.CC(C)c1cc(O)c2c(c1O)OCCO2.CC(C)c1cc2c(cc1O)OCCO2.CC(C)c1ccc2c(c1O)OCCO2.COc1c(C(C)C)cc2c(c1O)OCCO2.COc1c(C(C)C)cc2c(c1OC)OCCO2.COc1cc(C(C)C)c(OC)c2c1OCCO2.COc1cc2c(c(OC)c1C(C)C)OCCO2.FC1(F)Oc2ccccc2O1.FC1(F)Oc2ccccc2OC1(F)F.FC1(F)Oc2ccccc2SC1(F)F.OC1COc2ccccc2O1.c1ccc2[nH]ccc2c1.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.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1 |
| InChI | InChI=1S/3C13H18O4.C12H16O4.2C11H14O4.3C11H14O3.C9H10O.C9H10S.C8H4F4O2.C8H4F4OS.C8H7N.C8H8O3.C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S2.C8H8S.C8H6S.C7H4F2O2.2C7H6N2.2C7H5NO.2C7H5NS.C7H6O2.C7H6OS.C7H6S2/c1-8(2)11-9(14-3)7-10-12(13(11)15-4)17-6-5-16-10;1-8(2)9-7-10-12(17-6-5-16-10)13(15-4)11(9)14-3;1-8(2)9-7-10(14-3)12-13(11(9)15-4)17-6-5-16-12;1-7(2)8-6-9-12(16-5-4-15-9)10(13)11(8)14-3;1-6(2)9-7(12)5-8-11(10(9)13)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;1-2-4-8-7(3-1)5-6-9-8;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;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*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;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7/h3*7-8H,5-6H2,1-4H3;6-7,13H,4-5H2,1-3H3;2*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;1-6,9H;1-4,8-9H,5H2;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H;2*1-5H,(H,8,9);4*1-5H;3*1-4H,5H2 |
| InChIKey | BNAIAVROYJSAAH-UHFFFAOYSA-N |
| XLogP | 70.19 |
| TPSA | 715.40 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 70 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 365 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5211.21 |
| LogP ≤ 5 | 70.19 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 70 |
Frequently Asked Questions
What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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 157399908) is 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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(cc1O)OCCO2.CC(C)c1ccc2c(c1O)OCCO2.COc1c(C(C)C)cc2c(c1O)OCCO2.COc1c(C(C)C)cc2c(c1OC)OCCO2.COc1cc(C(C)C)c(OC)c2c1OCCO2.COc1cc2c(c(OC)c1C(C)C)OCCO2.FC1(F)Oc2ccccc2O1.FC1(F)Oc2ccccc2OC1(F)F.FC1(F)Oc2ccccc2SC1(F)F.OC1COc2ccccc2O1.c1ccc2[nH]ccc2c1.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.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.
What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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 BNAIAVROYJSAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H18O4.C12H16O4.2C11H14O4.3C11H14O3.C9H10O.C9H10S.C8H4F4O2.C8H4F4OS.C8H7N.C8H8O3.C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S2.C8H8S.C8H6S.C7H4F2O2.2C7H6N2.2C7H5NO.2C7H5NS.C7H6O2.C7H6OS.C7H6S2/c1-8(2)11-9(14-3)7-10-12(13(11)15-4)17-6-5-16-10;1-8(2)9-7-10-12(17-6-5-16-10)13(15-4)11(9)14-3;1-8(2)9-7-10(14-3)12-13(11(9)15-4)17-6-5-16-12;1-7(2)8-6-9-12(16-5-4-15-9)10(13)11(8)14-3;1-6(2)9-7(12)5-8-11(10(9)13)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;1-2-4-8-7(3-1)5-6-9-8;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;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*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;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7/h3*7-8H,5-6H2,1-4H3;6-7,13H,4-5H2,1-3H3;2*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;1-6,9H;1-4,8-9H,5H2;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H;2*1-5H,(H,8,9);4*1-5H;3*1-4H,5H2.
What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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 5211.21 g/mol, XLogP of 70.19, 16 rotatable bonds, 12 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;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;5,6-dimethoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,7-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5,8-dimethoxy-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;1H-indazole;1H-indole;6-methoxy-7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-5-ol;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;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 157399908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157399908 — identifiers, structure, computed properties (public domain)
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