2-chloro-4-[(methylsulfanyl)methyl]pyridine

• ChemBase ID: 245868
• Molecular Formular: C7H8ClNS
• Molecular Mass: 173.66312
• Monoisotopic Mass: 173.00659794
• SMILES: n1c(cc(CSC)cc1)Cl
• Canonical SMILES: CSCc1ccnc(c1)Cl
• InChI: InChI=1S/C7H8ClNS/c1-10-5-6-2-3-9-7(8)4-6/h2-4H,5H2,1H3
• InChIKey: HVUMBZCXOMLMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[(methylsulfanyl)methyl]pyridine
• IUPAC Traditional name: 2-chloro-4-[(methylsulfanyl)methyl]pyridine
• Synonyms: 2-chloro-4-[(methylsulfanyl)methyl]pyridine

Database IDs

• MDL Number: MFCD16683109
• PubChem SID: 164301778
• PubChem CID: 62046494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.450809
• LogD (pH = 7.4): 2.4508238
• Log P: 2.450824
• Molar Refractivity: 47.2627 cm^3
• Polarizability: 18.098648 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.19

Product Information

• Purity: 95%