2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]pyridine

• ChemBase ID: 244065
• Molecular Formular: C7H5ClF3NS
• Molecular Mass: 227.6345096
• Monoisotopic Mass: 226.97833251
• SMILES: C(C(Sc1ncccc1)Cl)(F)(F)F
• Canonical SMILES: ClC(C(F)(F)F)Sc1ccccn1
• InChI: InChI=1S/C7H5ClF3NS/c8-6(7(9,10)11)13-5-3-1-2-4-12-5/h1-4,6H
• InChIKey: HLTBONPVFIBKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]pyridine
• IUPAC Traditional name: 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]pyridine
• Synonyms: 2-[(1-chloro-2,2,2-trifluoroethyl)thio]pyridine

Database IDs

• MDL Number: MFCD06660749
• PubChem SID: 164299975
• PubChem CID: 4961755

CALCULATED PROPERTIES

• Acid pKa: 18.251457
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5340734
• LogD (pH = 7.4): 3.535653
• Log P: 3.5356734
• Molar Refractivity: 46.7455 cm^3
• Polarizability: 17.503101 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%