2-(tert-butylsulfanyl)-4-chloropyridine

• ChemBase ID: 796858
• Molecular Formular: C9H12ClNS
• Molecular Mass: 201.71628
• Monoisotopic Mass: 201.03789807
• SMILES: n1c(cc(cc1)Cl)SC(C)(C)C
• Canonical SMILES: CC(Sc1nccc(c1)Cl)(C)C
• InChI: InChI=1S/C9H12ClNS/c1-9(2,3)12-8-6-7(10)4-5-11-8/h4-6H,1-3H3
• InChIKey: DYHUPUPBDZMWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylsulfanyl)-4-chloropyridine
• IUPAC Traditional name: 2-(tert-butylsulfanyl)-4-chloropyridine
• Synonyms: 2-(tert-Butylthio)-4-chloropyridine

Database IDs

• CAS Number: 1346707-28-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3246374
• LogD (pH = 7.4): 3.324915
• Log P: 3.3249185
• Molar Refractivity: 55.7315 cm^3
• Polarizability: 21.723286 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%