2-(2-chloro-4-fluorophenyl)ethanethioamide

• ChemBase ID: 96764
• Molecular Formular: C8H7ClFNS
• Molecular Mass: 203.6642832
• Monoisotopic Mass: 202.99717613
• SMILES: S=C(Cc1ccc(cc1Cl)F)N
• Canonical SMILES: NC(=S)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C8H7ClFNS/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H2,11,12)
• InChIKey: WPGSTNBGSBXLKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)ethanethioamide
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)ethanethioamide
• Synonyms: 2-(2-Chloro-4-fluorophenyl)ethanethioamide

Database IDs

• CAS Number: 306937-36-0
• MDL Number: MFCD02677694
• PubChem SID: 162083413
• PubChem CID: 2782057

CALCULATED PROPERTIES

• Acid pKa: 12.58989
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4406273
• LogD (pH = 7.4): 2.4406297
• Log P: 2.4406676
• Molar Refractivity: 52.1999 cm^3
• Polarizability: 20.11601 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.37

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%