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

C16H14N2O2S — CID 28914466

IUPAC2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1ccc2nc(SCc3ccccc3C(=O)O)[nH]c2c1
InChIInChI=1S/C16H14N2O2S/c1-10-6-7-13-14(8-10)18-16(17-13)21-9-11-4-2-3-5-12(11)15(19)20/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyURRJYOBGZXQWKX-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.86
Rot. Bonds4

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

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 28914466) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID28914466
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1ccc2nc(SCc3ccccc3C(=O)O)[nH]c2c1
InChIInChI=1S/C16H14N2O2S/c1-10-6-7-13-14(8-10)18-16(17-13)21-9-11-4-2-3-5-12(11)15(19)20/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyURRJYOBGZXQWKX-UHFFFAOYSA-N
XLogP3.86
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 62873912
5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 62874243
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 62874584
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
CID 69454734
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 539647
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-phenyl-1,2-oxazole
CID 17440411

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid (CID 28914466) is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid is Cc1ccc2nc(SCc3ccccc3C(=O)O)[nH]c2c1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is URRJYOBGZXQWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-6-7-13-14(8-10)18-16(17-13)21-9-11-4-2-3-5-12(11)15(19)20/h2-8H,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid?
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 298.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 28914466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).