2-sulfanyl-1H-imidazole-5-carboxylic acid

• ChemBase ID: 311900
• Molecular Formular: C4H4N2O2S
• Molecular Mass: 144.15176
• Monoisotopic Mass: 143.99934838
• SMILES: c1([nH]c(nc1)S)C(=O)O
• Canonical SMILES: OC(=O)c1cnc([nH]1)S
• InChI: InChI=1S/C4H4N2O2S/c7-3(8)2-1-5-4(9)6-2/h1H,(H,7,8)(H2,5,6,9)
• InChIKey: WXWUKJOVARUSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 2-sulfanyl-3H-imidazole-4-carboxylic acid
• Synonyms: 2-mercapto-1H-imidazole-5-carboxylic acid

Database IDs

• CAS Number: 25271-85-6
• MDL Number: MFCD02731497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.710141
• LogD (pH = 7.4): -3.266025
• Log P: -0.5660647
• Molar Refractivity: 33.6296 cm^3
• Polarizability: 12.6610155 Å^3
• Polar Surface Area: 65.98 Å^2