1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole

C116H106N6O10S8 — CID 159098563

IUPAC1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1
InChIInChI=1S/C9H10O.C9H10S.C8H7N.C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S2.C8H6S.2C7H6N2.C7H5NO.C7H6O2.C7H6OS.C7H6S2/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;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;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;4*1-2-4-7-6(3-1)8-5-9-7/h2*1-2,4,6H,3,5,7H2;1-6,9H;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;2*1-5H,(H,8,9);1-5H;3*1-4H,5H2
InChIKeyKCZDBUPMEMXYOJ-UHFFFAOYSA-N
MW2000.69 g/mol
LogP31.71
Rot. Bonds

About 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole

1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole (PubChem CID 159098563) has the molecular formula C116H106N6O10S8 and a molecular weight of 2000.69 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole
PubChem CID159098563
Molecular FormulaC116H106N6O10S8
Molecular Weight2000.69 g/mol
Exact Mass1998.57
IUPAC Name1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1
InChIInChI=1S/C9H10O.C9H10S.C8H7N.C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S2.C8H6S.2C7H6N2.C7H5NO.C7H6O2.C7H6OS.C7H6S2/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;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;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;4*1-2-4-7-6(3-1)8-5-9-7/h2*1-2,4,6H,3,5,7H2;1-6,9H;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;2*1-5H,(H,8,9);1-5H;3*1-4H,5H2
InChIKeyKCZDBUPMEMXYOJ-UHFFFAOYSA-N
XLogP31.71
TPSA186.16 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002000.69
LogP ≤ 531.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole with MolForge

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Related Compounds

4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157243093
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-5,6-dimethyl-1H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;7-tert-butyl-6-methyl-1H-indazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157437972
benzene;1,3-benzodioxole;tris(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;bis(1H-indole);methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine
CID 157505301
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-1H-indazole;6-tert-butyl-1H-isoindole;5-tert-butyl-2-methyl-1,3-benzoxazole;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 158641726
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline)
CID 158766104
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;quinazoline;quinoline;quinoxaline;2,2,3,3-tetrafluoro-1,4-benzodioxine
CID 160229436
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-1H-indazole;6-tert-butyl-1H-isoindole;5-tert-butyl-2-methyl-1,3-benzoxazole;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 161505078
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 161514862
CID 165064271
CID 165064271
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane
CID 167587651
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1H-benzimidazole;4,5-dihydro-1,2-oxazole;ethane;furan;1H-imidazole;1H-indole;2-methyl-1,3,5-triazine;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine
CID 157067399
1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;pyrazolo[1,5-a]pyridine;1H-pyrazolo[3,4-b]pyrazine;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-pyrazolo[3,4-d]pyrimidine;1H-pyrazolo[4,3-d]pyrimidine;5H-pyrrolo[2,3-b]pyrazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[3,2-c]pyridine;2H-triazolo[4,5-b]pyrazine;2H-triazolo[4,5-b]pyridine;2H-triazolo[4,5-c]pyridine;2H-triazolo[4,5-d]pyrimidine
CID 157069338

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole?
The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole (CID 159098563) is 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole.
What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole?
The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole is c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole?
The InChIKey is KCZDBUPMEMXYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C9H10S.C8H7N.C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S2.C8H6S.2C7H6N2.C7H5NO.C7H6O2.C7H6OS.C7H6S2/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;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;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;4*1-2-4-7-6(3-1)8-5-9-7/h2*1-2,4,6H,3,5,7H2;1-6,9H;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;2*1-5H,(H,8,9);1-5H;3*1-4H,5H2.
What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole?
1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole has a molecular weight of 2000.69 g/mol, XLogP of 31.71, 0 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole is sourced from PubChem (CID 159098563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).