2-{[2-(2-chloroacetamido)phenyl]sulfanyl}acetamide

• ChemBase ID: 249581
• Molecular Formular: C10H11ClN2O2S
• Molecular Mass: 258.72454
• Monoisotopic Mass: 258.02297628
• SMILES: N(c1c(SCC(=O)N)cccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccccc1SCC(=O)N
• InChI: InChI=1S/C10H11ClN2O2S/c11-5-10(15)13-7-3-1-2-4-8(7)16-6-9(12)14/h1-4H,5-6H2,(H2,12,14)(H,13,15)
• InChIKey: QJZCVYHCPSONIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-chloroacetamido)phenyl]sulfanyl}acetamide
• IUPAC Traditional name: 2-{[2-(2-chloroacetamido)phenyl]sulfanyl}acetamide
• Synonyms: N-{2-[(2-amino-2-oxoethyl)thio]phenyl}-2-chloroacetamide

Database IDs

• MDL Number: MFCD06655919
• PubChem SID: 164305491
• PubChem CID: 4962501

CALCULATED PROPERTIES

• Acid pKa: 12.5429125
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7362239
• LogD (pH = 7.4): 0.73622096
• Log P: 0.73622394
• Molar Refractivity: 66.4875 cm^3
• Polarizability: 25.030195 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.423

Product Information

• Purity: 95%