N-{[5-(2-chloroacetyl)thiophen-2-yl]methyl}acetamide

• ChemBase ID: 247306
• Molecular Formular: C9H10ClNO2S
• Molecular Mass: 231.6992
• Monoisotopic Mass: 231.01207725
• SMILES: c1(sc(cc1)CNC(=O)C)C(=O)CCl
• Canonical SMILES: CC(=O)NCc1ccc(s1)C(=O)CCl
• InChI: InChI=1S/C9H10ClNO2S/c1-6(12)11-5-7-2-3-9(14-7)8(13)4-10/h2-3H,4-5H2,1H3,(H,11,12)
• InChIKey: BBDWEMUVRXBMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-chloroacetyl)thiophen-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[5-(2-chloroacetyl)thiophen-2-yl]methyl}acetamide
• Synonyms: N-{[5-(2-chloroacetyl)thien-2-yl]methyl}acetamide

Database IDs

• MDL Number: MFCD06655411
• PubChem SID: 164303216
• PubChem CID: 4962027

CALCULATED PROPERTIES

• Acid pKa: 13.85596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.058173
• LogD (pH = 7.4): 1.0581728
• Log P: 1.058173
• Molar Refractivity: 55.8052 cm^3
• Polarizability: 21.401882 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.278

Product Information

• Purity: 95%