3-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}benzoic acid

• ChemBase ID: 266788
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(n(ccn1)C)SCc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CSc1nccn1C
• InChI: InChI=1S/C12H12N2O2S/c1-14-6-5-13-12(14)17-8-9-3-2-4-10(7-9)11(15)16/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: VHYNJMKIKLDOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[(1-methylimidazol-2-yl)sulfanyl]methyl}benzoic acid
• Synonyms: 3-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}benzoic acid

Database IDs

• MDL Number: MFCD09941376
• PubChem SID: 164322698
• PubChem CID: 24702232

CALCULATED PROPERTIES

• Acid pKa: 4.0084915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2664886
• LogD (pH = 7.4): -0.30565816
• Log P: 1.5120207
• Molar Refractivity: 68.0597 cm^3
• Polarizability: 25.73537 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%