2-(3-chlorophenyl)-2,2-difluoroethanethioamide

• ChemBase ID: 277501
• Molecular Formular: C8H6ClF2NS
• Molecular Mass: 221.6547464
• Monoisotopic Mass: 220.98775432
• SMILES: C(C(=S)N)(c1cc(Cl)ccc1)(F)F
• Canonical SMILES: Clc1cccc(c1)C(C(=S)N)(F)F
• InChI: InChI=1S/C8H6ClF2NS/c9-6-3-1-2-5(4-6)8(10,11)7(12)13/h1-4H,(H2,12,13)
• InChIKey: DSQQRODKWAVORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2,2-difluoroethanethioamide
• IUPAC Traditional name: 2-(3-chlorophenyl)-2,2-difluoroethanethioamide
• Synonyms: 2-(3-chlorophenyl)-2,2-difluoroethanethioamide

Database IDs

• MDL Number: MFCD19686454
• PubChem SID: 164333411
• PubChem CID: 54594648

CALCULATED PROPERTIES

• Acid pKa: -5.3473864
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.0994155
• LogD (pH = 7.4): 2.614042
• Log P: 3.0659742
• Molar Refractivity: 52.1023 cm^3
• Polarizability: 19.924286 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%