2-(2-chloro-6-fluorophenyl)ethanethioamide

• ChemBase ID: 255825
• Molecular Formular: C8H7ClFNS
• Molecular Mass: 203.6642832
• Monoisotopic Mass: 202.99717613
• SMILES: c1(CC(=S)N)c(F)cccc1Cl
• Canonical SMILES: NC(=S)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C8H7ClFNS/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H2,11,12)
• InChIKey: MQGQGNYWIVIDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)ethanethioamide
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)ethanethioamide
• Synonyms: 2-(2-chloro-6-fluorophenyl)ethanethioamide

Database IDs

• MDL Number: MFCD14647640
• PubChem SID: 164311735
• PubChem CID: 60727860

CALCULATED PROPERTIES

• Acid pKa: 12.608538
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4406283
• LogD (pH = 7.4): 2.4406307
• Log P: 2.4406676
• Molar Refractivity: 52.1999 cm^3
• Polarizability: 20.115934 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

Product Information

• Purity: 95%