2-sulfanyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 90935
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: n1c(S)[nH]c2c1cc(cc2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc([nH]2)S
• InChI: InChI=1S/C8H6N2O2S/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
• InChIKey: DCRZVUIGGYMOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-1H-1,3-benzodiazole-5-carboxylic acid; 2-sulfanyl-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-sulfanyl-1H-1,3-benzodiazole-5-carboxylic acid; 2-sulfanyl-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-Thio-1H-benzimidazole-5-carboxylic acid 97%; 2-mercapto-1H-benzimidazole-6-carboxylic acid; 2-Mercapto-3H-benzoimidazole-5-carboxylic acid

Database IDs

• CAS Number: 58089-25-1
• MDL Number: MFCD01831245; MFCD01318607; MFCD01233170
• PubChem SID: 162077639
• PubChem CID: 703333

CALCULATED PROPERTIES

• Acid pKa: 3.1526802
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.15583134
• LogD (pH = 7.4): -1.7174866
• Log P: 0.65014464
• Molar Refractivity: 49.7078 cm^3
• Polarizability: 20.038172 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.858

Product Information

• Purity: 95+%