methyl 2-{[3-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate

• ChemBase ID: 54267
• Molecular Formular: C9H8F3NO2S
• Molecular Mass: 251.2255296
• Monoisotopic Mass: 251.02278416
• SMILES: c1cnc(c(c1)C(F)(F)F)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1ncccc1C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2S/c1-15-7(14)5-16-8-6(9(10,11)12)3-2-4-13-8/h2-4H,5H2,1H3
• InChIKey: BJUVWOFMDQZRRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[3-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
• Synonyms: Methyl (3-(trifluoromethyl)pyridin-2-ylsulfanyl) acetate

Database IDs

• MDL Number: MFCD09864974
• PubChem SID: 162059030
• PubChem CID: 51063991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1681476
• LogD (pH = 7.4): 2.1686337
• Log P: 2.16864
• Molar Refractivity: 53.9485 cm^3
• Polarizability: 20.100306 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%