4-chloro-2-[(cyclohexylmethyl)sulfanyl]pyridine

• ChemBase ID: 796593
• Molecular Formular: C12H16ClNS
• Molecular Mass: 241.78014
• Monoisotopic Mass: 241.0691982
• SMILES: n1c(cc(cc1)Cl)SCC1CCCCC1
• Canonical SMILES: Clc1ccnc(c1)SCC1CCCCC1
• InChI: InChI=1S/C12H16ClNS/c13-11-6-7-14-12(8-11)15-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2
• InChIKey: VUPBWJKYTMAQOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(cyclohexylmethyl)sulfanyl]pyridine
• IUPAC Traditional name: 4-chloro-2-[(cyclohexylmethyl)sulfanyl]pyridine
• Synonyms: 4-Chloro-2-((cyclohexylMethyl)thio)pyridine

Database IDs

• CAS Number: 1346707-42-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5924664
• LogD (pH = 7.4): 4.592794
• Log P: 4.592798
• Molar Refractivity: 67.5725 cm^3
• Polarizability: 26.518427 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%