1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole

C86H138N6O2S2 — CID 158962976

IUPAC1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole
SMILESC.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC1Cc2ccccc2N1C.Cc1[nH]c2ccccc2c1C.Cc1nc2ccccc2n1C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1oc2ccccc2c1C.Cc1sc2ccccc2c1C
InChIInChI=1S/C10H13N.C10H11N.C10H10O.C10H10S.C9H10N2.C8H7NO.C8H7NS.7C2H6.7CH4/c1-8-7-9-5-3-4-6-10(9)11(8)2;3*1-7-8(2)11-10-6-4-3-5-9(7)10;1-7-10-8-5-3-4-6-9(8)11(7)2;2*1-6-9-7-4-2-3-5-8(7)10-6;7*1-2;;;;;;;/h3-6,8H,7H2,1-2H3;3-6,11H,1-2H3;3*3-6H,1-2H3;2*2-5H,1H3;7*1-2H3;7*1H4
InChIKeyJMVTVAZVCKMCFP-UHFFFAOYSA-N
MW1352.22 g/mol
LogP29.68
Rot. Bonds

About 1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole

1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole (PubChem CID 158962976) has the molecular formula C86H138N6O2S2 and a molecular weight of 1352.22 g/mol. Its IUPAC name is 1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole
PubChem CID158962976
Molecular FormulaC86H138N6O2S2
Molecular Weight1352.22 g/mol
Exact Mass1351.03
IUPAC Name1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole
SMILESC.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC1Cc2ccccc2N1C.Cc1[nH]c2ccccc2c1C.Cc1nc2ccccc2n1C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1oc2ccccc2c1C.Cc1sc2ccccc2c1C
InChIInChI=1S/C10H13N.C10H11N.C10H10O.C10H10S.C9H10N2.C8H7NO.C8H7NS.7C2H6.7CH4/c1-8-7-9-5-3-4-6-10(9)11(8)2;3*1-7-8(2)11-10-6-4-3-5-9(7)10;1-7-10-8-5-3-4-6-9(8)11(7)2;2*1-6-9-7-4-2-3-5-8(7)10-6;7*1-2;;;;;;;/h3-6,8H,7H2,1-2H3;3-6,11H,1-2H3;3*3-6H,1-2H3;2*2-5H,1H3;7*1-2H3;7*1H4
InChIKeyJMVTVAZVCKMCFP-UHFFFAOYSA-N
XLogP29.68
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001352.22
LogP ≤ 529.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole?
The IUPAC name of 1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole (CID 158962976) is 1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole.
What is the SMILES notation for 1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole?
The canonical SMILES for 1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole is C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC1Cc2ccccc2N1C.Cc1[nH]c2ccccc2c1C.Cc1nc2ccccc2n1C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1oc2ccccc2c1C.Cc1sc2ccccc2c1C.
What is the InChIKey of 1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole?
The InChIKey is JMVTVAZVCKMCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C10H11N.C10H10O.C10H10S.C9H10N2.C8H7NO.C8H7NS.7C2H6.7CH4/c1-8-7-9-5-3-4-6-10(9)11(8)2;3*1-7-8(2)11-10-6-4-3-5-9(7)10;1-7-10-8-5-3-4-6-9(8)11(7)2;2*1-6-9-7-4-2-3-5-8(7)10-6;7*1-2;;;;;;;/h3-6,8H,7H2,1-2H3;3-6,11H,1-2H3;3*3-6H,1-2H3;2*2-5H,1H3;7*1-2H3;7*1H4.
What are the key properties of 1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole?
1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole has a molecular weight of 1352.22 g/mol, XLogP of 29.68, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylbenzimidazole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;1,2-dimethyl-2,3-dihydroindole;2,3-dimethyl-1H-indole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole is sourced from PubChem (CID 158962976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).