N-[(5-acetylthiophen-2-yl)methyl]acetamide

• ChemBase ID: 250871
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c1(sc(cc1)CNC(=O)C)C(=O)C
• Canonical SMILES: CC(=O)NCc1ccc(s1)C(=O)C
• InChI: InChI=1S/C9H11NO2S/c1-6(11)9-4-3-8(13-9)5-10-7(2)12/h3-4H,5H2,1-2H3,(H,10,12)
• InChIKey: UDCCRNVIUZAEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-acetylthiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: N-[(5-acetylthiophen-2-yl)methyl]acetamide
• Synonyms: N-[(5-acetylthien-2-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD00464870
• PubChem SID: 164306781
• PubChem CID: 7131592

CALCULATED PROPERTIES

• Acid pKa: 14.580758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5208291
• LogD (pH = 7.4): 0.52082914
• Log P: 0.52082914
• Molar Refractivity: 51.052 cm^3
• Polarizability: 19.507456 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.165

Product Information

• Purity: 95%