4-(methylsulfanyl)pyridine-2-carbonitrile

• ChemBase ID: 246659
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: N#Cc1nccc(c1)SC
• Canonical SMILES: CSc1ccnc(c1)C#N
• InChI: InChI=1S/C7H6N2S/c1-10-7-2-3-9-6(4-7)5-8/h2-4H,1H3
• InChIKey: OHBQLVNPKQOPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09261079
• PubChem SID: 164302569
• PubChem CID: 20310447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6257211
• LogD (pH = 7.4): 1.6257368
• Log P: 1.6257371
• Molar Refractivity: 42.0096 cm^3
• Polarizability: 16.1496 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.226

Product Information

• Purity: 95%