3,3,3-trifluoropropanethioamide

• ChemBase ID: 285006
• Molecular Formular: C3H4F3NS
• Molecular Mass: 143.1307696
• Monoisotopic Mass: 143.00165479
• SMILES: C(CC(=S)N)(F)(F)F
• Canonical SMILES: NC(=S)CC(F)(F)F
• InChI: InChI=1S/C3H4F3NS/c4-3(5,6)1-2(7)8/h1H2,(H2,7,8)
• InChIKey: MOHVUNKPSQGYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropanethioamide
• IUPAC Traditional name: 3,3,3-trifluoropropanethioamide
• Synonyms: 3,3,3-trifluoropropanethioamide

Database IDs

• MDL Number: MFCD09804631
• PubChem SID: 180670537
• PubChem CID: 22220418

CALCULATED PROPERTIES

• Acid pKa: 11.707747
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.9242454
• LogD (pH = 7.4): 0.92426115
• Log P: 0.9245442
• Molar Refractivity: 28.0162 cm^3
• Polarizability: 10.300395 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.539

Product Information

• Purity: 95%