2-chloro-6-(ethylsulfanyl)-4-(trifluoromethyl)pyridine

• ChemBase ID: 53935
• Molecular Formular: C8H7ClF3NS
• Molecular Mass: 241.6610896
• Monoisotopic Mass: 240.99398257
• SMILES: c1c(nc(cc1C(F)(F)F)SCC)Cl
• Canonical SMILES: CCSc1nc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7ClF3NS/c1-2-14-7-4-5(8(10,11)12)3-6(9)13-7/h3-4H,2H2,1H3
• InChIKey: DVTZMNVPTUFPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(ethylsulfanyl)-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-6-(ethylsulfanyl)-4-(trifluoromethyl)pyridine
• Synonyms: 2-Chloro-6-ethylsulfanyl-4-trifluoromethyl-pyridine

Database IDs

• MDL Number: MFCD11845746
• PubChem SID: 162058698
• PubChem CID: 56832313

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9333482
• LogD (pH = 7.4): 3.9333484
• Log P: 3.9333484
• Molar Refractivity: 53.6111 cm^3
• Polarizability: 19.367947 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%