2-sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 60818
• Molecular Formular: C9H8F3NOS
• Molecular Mass: 235.2261296
• Monoisotopic Mass: 235.02786954
• SMILES: C(c1cc(NC(=O)CS)ccc1)(F)(F)F
• Canonical SMILES: SCC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NOS/c10-9(11,12)6-2-1-3-7(4-6)13-8(14)5-15/h1-4,15H,5H2,(H,13,14)
• InChIKey: LRIKARNWWZHGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-Mercapto-N-[3-(trifluoromethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD15203692
• PubChem SID: 162026559
• PubChem CID: 16647701

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.3153245
• LogD (pH = 7.4): 2.311772
• Log P: 2.31537
• Molar Refractivity: 54.7239 cm^3
• Polarizability: 19.467903 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.44721
• H Acceptors: 1
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false