2-(2-chlorophenoxy)ethanethioamide

• ChemBase ID: 86494
• Molecular Formular: C8H8ClNOS
• Molecular Mass: 201.67322
• Monoisotopic Mass: 201.00151256
• SMILES: S=C(COc1ccccc1Cl)N
• Canonical SMILES: NC(=S)COc1ccccc1Cl
• InChI: InChI=1S/C8H8ClNOS/c9-6-3-1-2-4-7(6)11-5-8(10)12/h1-4H,5H2,(H2,10,12)
• InChIKey: YVAJKXSZBMTZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)ethanethioamide
• IUPAC Traditional name: 2-(2-chlorophenoxy)ethanethioamide
• Synonyms: 2-(2-chlorophenoxy)ethanethioamide

Database IDs

• CAS Number: 35370-94-6
• MDL Number: MFCD00052478
• PubChem SID: 162073610
• PubChem CID: 2743552

CALCULATED PROPERTIES

• Acid pKa: 11.125168
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9698149
• LogD (pH = 7.4): 1.9698907
• Log P: 1.9805295
• Molar Refractivity: 53.2237 cm^3
• Polarizability: 21.140564 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115°C