2-(3,5-difluorophenyl)ethanethioamide

• ChemBase ID: 281530
• Molecular Formular: C8H7F2NS
• Molecular Mass: 187.2096864
• Monoisotopic Mass: 187.02672667
• SMILES: C(=S)(Cc1cc(cc(c1)F)F)N
• Canonical SMILES: NC(=S)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C8H7F2NS/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H2,11,12)
• InChIKey: HNTRDIXKKZOZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)ethanethioamide
• IUPAC Traditional name: 2-(3,5-difluorophenyl)ethanethioamide
• Synonyms: 2-(3,5-difluorophenyl)ethanethioamide

Database IDs

• MDL Number: MFCD13196339
• PubChem SID: 180667061
• PubChem CID: 45792659

CALCULATED PROPERTIES

• Acid pKa: 12.613211
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9792867
• LogD (pH = 7.4): 1.979289
• Log P: 1.9793249
• Molar Refractivity: 47.6115 cm^3
• Polarizability: 17.921352 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.8

Product Information

• Purity: 95%