2-(2-chlorophenyl)-2,2-difluoroethanethioamide

• ChemBase ID: 277495
• Molecular Formular: C8H6ClF2NS
• Molecular Mass: 221.6547464
• Monoisotopic Mass: 220.98775432
• SMILES: C(c1c(Cl)cccc1)(C(=S)N)(F)F
• Canonical SMILES: NC(=S)C(c1ccccc1Cl)(F)F
• InChI: InChI=1S/C8H6ClF2NS/c9-6-4-2-1-3-5(6)8(10,11)7(12)13/h1-4H,(H2,12,13)
• InChIKey: KJJVPICTBGRWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2,2-difluoroethanethioamide
• IUPAC Traditional name: 2-(2-chlorophenyl)-2,2-difluoroethanethioamide
• Synonyms: 2-(2-chlorophenyl)-2,2-difluoroethanethioamide

Database IDs

• MDL Number: MFCD19686448
• PubChem SID: 164333405
• PubChem CID: 54594642

CALCULATED PROPERTIES

• Acid pKa: -5.3513694
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.0963683
• LogD (pH = 7.4): 2.612151
• Log P: 3.0659742
• Molar Refractivity: 52.1023 cm^3
• Polarizability: 19.93438 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.073

Product Information

• Purity: 95%