3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid

C13H16N2O2S — CID 113494199

IUPAC3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid
SMILESCSC(C)CCn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H16N2O2S/c1-9(18-2)5-6-15-8-14-11-4-3-10(13(16)17)7-12(11)15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)
InChIKeyKKVWPGIUVHLVSN-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.88
Rot. Bonds5

About 3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid

3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid (PubChem CID 113494199) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid
PubChem CID113494199
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid
SMILESCSC(C)CCn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H16N2O2S/c1-9(18-2)5-6-15-8-14-11-4-3-10(13(16)17)7-12(11)15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)
InChIKeyKKVWPGIUVHLVSN-UHFFFAOYSA-N
XLogP2.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methylhexyl)benzimidazole-5-carboxylic acid
CID 82790413
3-(7-methyloctyl)benzimidazole-5-carboxylic acid
CID 107817480
3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid
CID 82770270
3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid
CID 102907252
3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 82791170
3-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 82791472
3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194
3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
CID 82790494
3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid
CID 82769086
3-(2-ethylhexyl)benzimidazole-5-carboxylic acid
CID 107817484
3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid
CID 82791415
3-(cyclobutylmethyl)benzimidazole-5-carboxylic acid
CID 82791377

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid (CID 113494199) is 3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid is CSC(C)CCn1cnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid?
The InChIKey is KKVWPGIUVHLVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9(18-2)5-6-15-8-14-11-4-3-10(13(16)17)7-12(11)15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid?
3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid has a molecular weight of 264.35 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 113494199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).