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

• ChemBase ID: 247423
• Molecular Formular: C12H16ClNO2S
• Molecular Mass: 273.77894
• Monoisotopic Mass: 273.05902744
• SMILES: c1(sc(cc1)CNC(=O)C(C)(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(s1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C12H16ClNO2S/c1-12(2,3)11(16)14-7-8-4-5-10(17-8)9(15)6-13/h4-5H,6-7H2,1-3H3,(H,14,16)
• InChIKey: YNZOBMUDBJQAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655428
• PubChem SID: 164303333
• PubChem CID: 2560371

CALCULATED PROPERTIES

• Acid pKa: 13.958583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.857709
• LogD (pH = 7.4): 2.8577092
• Log P: 2.8577094
• Molar Refractivity: 69.5076 cm^3
• Polarizability: 26.875296 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.515

Product Information

• Purity: 95%