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

• ChemBase ID: 250878
• Molecular Formular: C10H12ClNO2S
• Molecular Mass: 245.72578
• Monoisotopic Mass: 245.02772731
• SMILES: c1(sc(cc1)CNC(=O)C)C(=O)C(Cl)C
• Canonical SMILES: CC(=O)NCc1ccc(s1)C(=O)C(Cl)C
• InChI: InChI=1S/C10H12ClNO2S/c1-6(11)10(14)9-4-3-8(15-9)5-12-7(2)13/h3-4,6H,5H2,1-2H3,(H,12,13)
• InChIKey: KJXLARRXWVTLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07691376
• PubChem SID: 164306788
• PubChem CID: 16226822

CALCULATED PROPERTIES

• Acid pKa: 14.084713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6269372
• LogD (pH = 7.4): 1.6269372
• Log P: 1.6269373
• Molar Refractivity: 60.2991 cm^3
• Polarizability: 23.224417 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.807

Product Information

• Purity: 95%