2,2-difluoro-2-(2-fluorophenyl)ethanethioamide

• ChemBase ID: 277496
• Molecular Formular: C8H6F3NS
• Molecular Mass: 205.2001496
• Monoisotopic Mass: 205.01730486
• SMILES: C(c1c(F)cccc1)(C(=S)N)(F)F
• Canonical SMILES: NC(=S)C(c1ccccc1F)(F)F
• InChI: InChI=1S/C8H6F3NS/c9-6-4-2-1-3-5(6)8(10,11)7(12)13/h1-4H,(H2,12,13)
• InChIKey: XYEUOWOTNNBEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(2-fluorophenyl)ethanethioamide
• IUPAC Traditional name: 2,2-difluoro-2-(2-fluorophenyl)ethanethioamide
• Synonyms: 2,2-difluoro-2-(2-fluorophenyl)ethanethioamide

Database IDs

• MDL Number: MFCD19686449
• PubChem SID: 164333406
• PubChem CID: 54594643

CALCULATED PROPERTIES

• Acid pKa: -5.350715
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.6355871
• LogD (pH = 7.4): 2.1492398
• Log P: 2.6046314
• Molar Refractivity: 47.5139 cm^3
• Polarizability: 17.767347 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.503

Product Information

• Purity: 95%