2-chloro-N-[2-oxo-2-(thiophen-2-yl)ethyl]acetamide

• ChemBase ID: 272754
• Molecular Formular: C8H8ClNO2S
• Molecular Mass: 217.67262
• Monoisotopic Mass: 216.99642718
• SMILES: c1(C(=O)CNC(=O)CCl)sccc1
• Canonical SMILES: ClCC(=O)NCC(=O)c1cccs1
• InChI: InChI=1S/C8H8ClNO2S/c9-4-8(12)10-5-6(11)7-2-1-3-13-7/h1-3H,4-5H2,(H,10,12)
• InChIKey: DYAYRHYBDDIRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-oxo-2-(thiophen-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-oxo-2-(thiophen-2-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-oxo-2-(thiophen-2-yl)ethyl]acetamide

Database IDs

• MDL Number: MFCD11557976
• PubChem SID: 164328664
• PubChem CID: 22009835

CALCULATED PROPERTIES

• Acid pKa: 9.987139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8758227
• LogD (pH = 7.4): 0.87484115
• Log P: 0.8758353
• Molar Refractivity: 50.9074 cm^3
• Polarizability: 19.585001 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.885

Product Information

• Purity: 95%