2-(methylsulfanyl)pyridine-4-carbonitrile

• ChemBase ID: 308672
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: N#Cc1cc(ncc1)SC
• Canonical SMILES: CSc1nccc(c1)C#N
• InChI: InChI=1S/C7H6N2S/c1-10-7-4-6(5-8)2-3-9-7/h2-4H,1H3
• InChIKey: KHIMMMAZSQUTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(methylsulfanyl)pyridine-4-carbonitrile
• Synonyms: 2-(methylthio)isonicotinonitrile

Database IDs

• CAS Number: 180790-90-3
• MDL Number: MFCD12198460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8343439
• LogD (pH = 7.4): 1.8343443
• Log P: 1.8343443
• Molar Refractivity: 42.6951 cm^3
• Polarizability: 16.15926 Å^3
• Polar Surface Area: 36.68 Å^2