2-(1H-1,3-benzodiazol-2-ylsulfanyl)pyridine-3-carbonitrile

• ChemBase ID: 34215
• Molecular Formular: C13H8N4S
• Molecular Mass: 252.29442
• Monoisotopic Mass: 252.04696728
• SMILES: c1(cccnc1Sc1nc2c([nH]1)cccc2)C#N
• Canonical SMILES: N#Cc1cccnc1Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H8N4S/c14-8-9-4-3-7-15-12(9)18-13-16-10-5-1-2-6-11(10)17-13/h1-7H,(H,16,17)
• InChIKey: SLXSKXDCOLPEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)pyridine-3-carbonitrile
• Synonyms: 2-(1H-Benzimidazol-2-ylthio)nicotinonitrile

Database IDs

• MDL Number: MFCD11134452
• PubChem SID: 160997522
• PubChem CID: 25219428

CALCULATED PROPERTIES

• Acid pKa: 9.841003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3581946
• LogD (pH = 7.4): 3.363916
• Log P: 3.3653848
• Molar Refractivity: 71.0041 cm^3
• Polarizability: 28.255663 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false