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

• ChemBase ID: 277497
• Molecular Formular: C9H9F2NS
• Molecular Mass: 201.2362664
• Monoisotopic Mass: 201.04237673
• SMILES: C(C(=S)N)(c1c(C)cccc1)(F)F
• Canonical SMILES: NC(=S)C(c1ccccc1C)(F)F
• InChI: InChI=1S/C9H9F2NS/c1-6-4-2-3-5-7(6)9(10,11)8(12)13/h2-5H,1H3,(H2,12,13)
• InChIKey: VHQPOCPHHZSPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686450
• PubChem SID: 164333407
• PubChem CID: 54594644

CALCULATED PROPERTIES

• Acid pKa: -5.36844
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9925086
• LogD (pH = 7.4): 2.5220294
• Log P: 2.9753509
• Molar Refractivity: 52.3387 cm^3
• Polarizability: 19.743616 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.809

Product Information

• Purity: 95%