3-(1H-1,3-benzodiazol-2-yl)pyridine-2-thiol

• ChemBase ID: 80540
• Molecular Formular: C12H9N3S
• Molecular Mass: 227.28496
• Monoisotopic Mass: 227.0517183
• SMILES: n1c(c2cccnc2S)[nH]c2c1cccc2
• Canonical SMILES: Sc1ncccc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H9N3S/c16-12-8(4-3-7-13-12)11-14-9-5-1-2-6-10(9)15-11/h1-7H,(H,13,16)(H,14,15)
• InChIKey: QHWXLKNLTNFDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)pyridine-2-thiol
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)pyridine-2-thiol
• Synonyms: 2-(2-Thiopyridin-3-yl)-1H-benzimidazole; 3-(1H-Benzimidazol-2-yl)pyridine-2-thiol; 3-(1{H}-benzimidazol-2-yl)pyridine-2-thiol

Database IDs

• MDL Number: MFCD08899030
• PubChem SID: 162067660
• PubChem CID: 13549263

CALCULATED PROPERTIES

• Acid pKa: 7.98086
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6758695
• LogD (pH = 7.4): 2.6561608
• Log P: 2.7542665
• Molar Refractivity: 76.2365 cm^3
• Polarizability: 27.147333 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.942

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%