4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid

C15H12N2O2S — CID 62875595

IUPAC4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid
SMILESCc1ccc2nc(Sc3ccc(C(=O)O)cc3)[nH]c2c1
InChIInChI=1S/C15H12N2O2S/c1-9-2-7-12-13(8-9)17-15(16-12)20-11-5-3-10(4-6-11)14(18)19/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyRAWJKQFHARZKKW-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.72
Rot. Bonds3

About 4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid

4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid (PubChem CID 62875595) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid
PubChem CID62875595
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid
SMILESCc1ccc2nc(Sc3ccc(C(=O)O)cc3)[nH]c2c1
InChIInChI=1S/C15H12N2O2S/c1-9-2-7-12-13(8-9)17-15(16-12)20-11-5-3-10(4-6-11)14(18)19/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyRAWJKQFHARZKKW-UHFFFAOYSA-N
XLogP3.72
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanol
CID 78951491
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pyridin-2-amine
CID 62873903
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
1-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]ethanone
CID 104651931
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475
3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline
CID 62874412
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 102818482
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline
CID 62874080
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 107930978
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 28914466
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80997558
2-methyl-2-(6-methyl-1H-benzimidazol-2-yl)propanoic acid
CID 83857711

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid (CID 62875595) is 4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid is Cc1ccc2nc(Sc3ccc(C(=O)O)cc3)[nH]c2c1.
What is the InChIKey of 4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid?
The InChIKey is RAWJKQFHARZKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-9-2-7-12-13(8-9)17-15(16-12)20-11-5-3-10(4-6-11)14(18)19/h2-8H,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid?
4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid has a molecular weight of 284.34 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 62875595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).