4-chloro-2-(pentan-3-ylsulfanyl)pyridine

• ChemBase ID: 797050
• Molecular Formular: C10H14ClNS
• Molecular Mass: 215.74286
• Monoisotopic Mass: 215.05354813
• SMILES: n1c(cc(cc1)Cl)SC(CC)CC
• Canonical SMILES: CCC(Sc1nccc(c1)Cl)CC
• InChI: InChI=1S/C10H14ClNS/c1-3-9(4-2)13-10-7-8(11)5-6-12-10/h5-7,9H,3-4H2,1-2H3
• InChIKey: AAMONSFUACTILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(pentan-3-ylsulfanyl)pyridine
• IUPAC Traditional name: 4-chloro-2-(pentan-3-ylsulfanyl)pyridine
• Synonyms: 4-Chloro-2-(pentan-3-ylthio)pyridine

Database IDs

• CAS Number: 1346707-33-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1928616
• LogD (pH = 7.4): 4.1931605
• Log P: 4.1931643
• Molar Refractivity: 60.0921 cm^3
• Polarizability: 23.564167 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%