2-chloro-N-[4-(methylsulfanyl)phenyl]acetamide

• ChemBase ID: 252367
• Molecular Formular: C9H10ClNOS
• Molecular Mass: 215.6998
• Monoisotopic Mass: 215.01716263
• SMILES: C(=O)(Nc1ccc(SC)cc1)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C9H10ClNOS/c1-13-8-4-2-7(3-5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: NHFSKNQUFJHKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(methylsulfanyl)phenyl]acetamide
• Synonyms: 2-chloro-N-[4-(methylthio)phenyl]acetamide

Database IDs

• CAS Number: 27978-30-9
• MDL Number: MFCD00045272
• PubChem SID: 164308277
• PubChem CID: 296365

CALCULATED PROPERTIES

• Acid pKa: 13.506141
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.376517
• LogD (pH = 7.4): 2.3765168
• Log P: 2.376517
• Molar Refractivity: 58.4331 cm^3
• Polarizability: 21.922216 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.333

Product Information

• Purity: 95%