4-chloro-2-[(3-methylbutyl)sulfanyl]pyridine

• ChemBase ID: 796851
• Molecular Formular: C10H14ClNS
• Molecular Mass: 215.74286
• Monoisotopic Mass: 215.05354813
• SMILES: n1c(cc(cc1)Cl)SCCC(C)C
• Canonical SMILES: CC(CCSc1nccc(c1)Cl)C
• InChI: InChI=1S/C10H14ClNS/c1-8(2)4-6-13-10-7-9(11)3-5-12-10/h3,5,7-8H,4,6H2,1-2H3
• InChIKey: VKQFWYZEZKBQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(3-methylbutyl)sulfanyl]pyridine
• IUPAC Traditional name: 4-chloro-2-[(3-methylbutyl)sulfanyl]pyridine
• Synonyms: 4-Chloro-2-(isopentylthio)pyridine

Database IDs

• CAS Number: 1346707-30-9

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.089099
• LogD (pH = 7.4): 4.089429
• Log P: 4.0894327
• Molar Refractivity: 60.2497 cm^3
• Polarizability: 23.563623 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Product Information

• Purity: 97%