2,2-difluoro-2-(3-methylphenyl)ethanethioamide

• ChemBase ID: 277498
• Molecular Formular: C9H9F2NS
• Molecular Mass: 201.2362664
• Monoisotopic Mass: 201.04237673
• SMILES: C(C(=S)N)(c1cc(ccc1)C)(F)F
• Canonical SMILES: Cc1cccc(c1)C(C(=S)N)(F)F
• InChI: InChI=1S/C9H9F2NS/c1-6-3-2-4-7(5-6)9(10,11)8(12)13/h2-5H,1H3,(H2,12,13)
• InChIKey: WZBJUSUZPOBPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(3-methylphenyl)ethanethioamide
• IUPAC Traditional name: 2,2-difluoro-2-(3-methylphenyl)ethanethioamide
• Synonyms: 2,2-difluoro-2-(3-methylphenyl)ethanethioamide

Database IDs

• MDL Number: MFCD19686451
• PubChem SID: 164333408
• PubChem CID: 54594645

CALCULATED PROPERTIES

• Acid pKa: -5.3670874
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9935453
• LogD (pH = 7.4): 2.5224764
• Log P: 2.9753509
• Molar Refractivity: 52.3387 cm^3
• Polarizability: 19.743 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.859

Product Information

• Purity: 95%