4-(benzylsulfanyl)-2-chloropyridine

• ChemBase ID: 258062
• Molecular Formular: C12H10ClNS
• Molecular Mass: 235.7325
• Monoisotopic Mass: 235.02224801
• SMILES: c1c(nccc1SCc1ccccc1)Cl
• Canonical SMILES: Clc1nccc(c1)SCc1ccccc1
• InChI: InChI=1S/C12H10ClNS/c13-12-8-11(6-7-14-12)15-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: GDFNNSRGEYSAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylsulfanyl)-2-chloropyridine
• IUPAC Traditional name: 4-(benzylsulfanyl)-2-chloropyridine
• Synonyms: 4-(benzylthio)-2-chloropyridine

Database IDs

• MDL Number: MFCD11505608
• PubChem SID: 164313972
• PubChem CID: 12496443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8286893
• LogD (pH = 7.4): 3.8287072
• Log P: 3.8287075
• Molar Refractivity: 67.1879 cm^3
• Polarizability: 25.839209 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 3.755

Product Information

• Purity: 95%; 98%