4-chloro-2-(methylsulfanyl)pyridine

• ChemBase ID: 67391
• Molecular Formular: C6H6ClNS
• Molecular Mass: 159.63654
• Monoisotopic Mass: 158.99094788
• SMILES: c1(cc(ccn1)Cl)SC
• Canonical SMILES: CSc1cc(Cl)ccn1
• InChI: InChI=1S/C6H6ClNS/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3
• InChIKey: KHEHQWVIKAHHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 334542-44-8
• MDL Number: MFCD11109868
• PubChem SID: 162033126
• PubChem CID: 10534968

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5819244
• LogD (pH = 7.4): 2.582288
• Log P: 2.5822928
• Molar Refractivity: 41.7783 cm^3
• Polarizability: 16.204664 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%