2-(3-chlorophenyl)ethanethioamide

• ChemBase ID: 256044
• Molecular Formular: C8H8ClNS
• Molecular Mass: 185.67382
• Monoisotopic Mass: 185.00659794
• SMILES: C(=S)(Cc1cc(Cl)ccc1)N
• Canonical SMILES: NC(=S)Cc1cccc(c1)Cl
• InChI: InChI=1S/C8H8ClNS/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H2,10,11)
• InChIKey: BEUTYXNSDJJDMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 834861-72-2
• MDL Number: MFCD09757538
• PubChem SID: 164311954
• PubChem CID: 20113831

CALCULATED PROPERTIES

• Acid pKa: 12.574959
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2979245
• LogD (pH = 7.4): 2.297927
• Log P: 2.2979658
• Molar Refractivity: 51.9835 cm^3
• Polarizability: 20.440304 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.227

Product Information

• Purity: 95%