N-[5-(2-chloroacetyl)-2-(methylsulfanyl)phenyl]acetamide

• ChemBase ID: 251800
• Molecular Formular: C11H12ClNO2S
• Molecular Mass: 257.73648
• Monoisotopic Mass: 257.02772731
• SMILES: c1(NC(=O)C)cc(C(=O)CCl)ccc1SC
• Canonical SMILES: ClCC(=O)c1ccc(c(c1)NC(=O)C)SC
• InChI: InChI=1S/C11H12ClNO2S/c1-7(14)13-9-5-8(10(15)6-12)3-4-11(9)16-2/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: MEYMBNBCMWONRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-chloroacetyl)-2-(methylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: N-[5-(2-chloroacetyl)-2-(methylsulfanyl)phenyl]acetamide
• Synonyms: N-[5-(chloroacetyl)-2-(methylthio)phenyl]acetamide

Database IDs

• MDL Number: MFCD07691362
• PubChem SID: 164307710
• PubChem CID: 7131865

CALCULATED PROPERTIES

• Acid pKa: 13.088754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9341646
• LogD (pH = 7.4): 1.9341638
• Log P: 1.9341646
• Molar Refractivity: 68.8359 cm^3
• Polarizability: 25.682308 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.572

Product Information

• Purity: 95%