2-chloro-N-[3-(methylsulfanyl)phenyl]acetamide

• ChemBase ID: 27047
• Molecular Formular: C9H10ClNOS
• Molecular Mass: 215.6998
• Monoisotopic Mass: 215.01716263
• SMILES: C(=O)(Nc1cc(SC)ccc1)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C9H10ClNOS/c1-13-8-4-2-3-7(5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: MVHJOIYPKBFDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(methylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(methylsulfanyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[3-(methylthio)phenyl]acetamide; N1-[3-(methylthio)phenyl]-2-chloroacetamide

Database IDs

• CAS Number: 85126-64-3
• MDL Number: MFCD00157397
• PubChem SID: 160990354
• PubChem CID: 2799648

CALCULATED PROPERTIES

• Acid pKa: 13.282899
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.376517
• LogD (pH = 7.4): 2.3765166
• Log P: 2.376517
• Molar Refractivity: 58.4331 cm^3
• Polarizability: 21.923405 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false