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

• ChemBase ID: 234474
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(nc2c(n1CC)ccc(C(=O)O)c2)S
• Canonical SMILES: CCn1c(S)nc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C10H10N2O2S/c1-2-12-8-4-3-6(9(13)14)5-7(8)11-10(12)15/h3-5H,2H2,1H3,(H,11,15)(H,13,14)
• InChIKey: IGEXTLPSHQMADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-sulfanyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-ethyl-2-sulfanyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-ethyl-2-mercapto-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD05270916
• PubChem SID: 164290384
• PubChem CID: 2104074

CALCULATED PROPERTIES

• Acid pKa: 3.9424639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56608135
• LogD (pH = 7.4): -1.070711
• Log P: 1.8503042
• Molar Refractivity: 59.3531 cm^3
• Polarizability: 23.636177 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.948

Product Information

• Purity: 95%