4-chloro-2-(propan-2-ylsulfanyl)pyridine

• ChemBase ID: 797295
• Molecular Formular: C8H10ClNS
• Molecular Mass: 187.6897
• Monoisotopic Mass: 187.02224801
• SMILES: n1c(cc(cc1)Cl)SC(C)C
• Canonical SMILES: CC(Sc1nccc(c1)Cl)C
• InChI: InChI=1S/C8H10ClNS/c1-6(2)11-8-5-7(9)3-4-10-8/h3-6H,1-2H3
• InChIKey: JSFBPKCAXZJXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(propan-2-ylsulfanyl)pyridine
• IUPAC Traditional name: 4-chloro-2-(isopropylsulfanyl)pyridine
• Synonyms: 4-Chloro-2-(isopropylthio)pyridine

Database IDs

• CAS Number: 1346707-22-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1478121
• LogD (pH = 7.4): 3.1481159
• Log P: 3.1481197
• Molar Refractivity: 51.0441 cm^3
• Polarizability: 19.882437 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%