3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid

C11H12N2O2S — CID 116852980

IUPAC3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid
SMILESCC(CSc1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C11H12N2O2S/c1-7(11(14)15)5-16-8-2-3-9-10(4-8)13-6-12-9/h2-4,6-7H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyZVHCXWYOUGXFDX-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.38
Rot. Bonds4

About 3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid

3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid (PubChem CID 116852980) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid
PubChem CID116852980
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid
SMILESCC(CSc1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C11H12N2O2S/c1-7(11(14)15)5-16-8-2-3-9-10(4-8)13-6-12-9/h2-4,6-7H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyZVHCXWYOUGXFDX-UHFFFAOYSA-N
XLogP2.38
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
CID 116918445
3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid
CID 115219571
2-(3H-benzimidazol-5-yl)-2-chloroacetic acid
CID 83533661
2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid
CID 116945219
2-(3H-benzimidazole-5-carbonyl)butanoic acid
CID 116922875
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
CID 24700991
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid
CID 116852954
4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one
CID 116916037
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
2-(3H-benzimidazol-5-yl)-2-cyclohexylacetic acid
CID 82500032
4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid
CID 115219744

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid (CID 116852980) is 3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid is CC(CSc1ccc2nc[nH]c2c1)C(=O)O.
What is the InChIKey of 3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid?
The InChIKey is ZVHCXWYOUGXFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7(11(14)15)5-16-8-2-3-9-10(4-8)13-6-12-9/h2-4,6-7H,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid?
3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid has a molecular weight of 236.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 116852980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).