2-chloro-5-[(methylsulfanyl)methyl]pyridine

• ChemBase ID: 58069
• Molecular Formular: C7H8ClNS
• Molecular Mass: 173.66312
• Monoisotopic Mass: 173.00659794
• SMILES: n1c(Cl)ccc(c1)CSC
• Canonical SMILES: CSCc1ccc(nc1)Cl
• InChI: InChI=1S/C7H8ClNS/c1-10-5-6-2-3-7(8)9-4-6/h2-4H,5H2,1H3
• InChIKey: BAADUTXORNOKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(methylsulfanyl)methyl]pyridine
• IUPAC Traditional name: 2-chloro-5-[(methylsulfanyl)methyl]pyridine
• Synonyms: 2-Chloro-5-[(methylthio)methyl]pyridine; 2-chloro-5-[(methylsulfanyl)methyl]pyridine

Database IDs

• CAS Number: 1021870-94-9
• MDL Number: MFCD12823579
• PubChem SID: 162062832
• PubChem CID: 20670360

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4508145
• LogD (pH = 7.4): 2.450824
• Log P: 2.450824
• Molar Refractivity: 47.2627 cm^3
• Polarizability: 18.098373 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%