N-(thiophen-3-yl)acetamide

• ChemBase ID: 274733
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: c1(NC(=O)C)ccsc1
• Canonical SMILES: CC(=O)Nc1cscc1
• InChI: InChI=1S/C6H7NOS/c1-5(8)7-6-2-3-9-4-6/h2-4H,1H3,(H,7,8)
• InChIKey: QHXQVXGAEYDJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiophen-3-yl)acetamide
• IUPAC Traditional name: 3-acetamidothiophene
• Synonyms: N-(thiophen-3-yl)acetamide; N-(3-THIENYL)ACETAMIDE

Database IDs

• CAS Number: 42602-67-5
• MDL Number: MFCD00159570
• PubChem SID: 164330643
• PubChem CID: 97310

CALCULATED PROPERTIES

• Acid pKa: 13.211272
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.99139816
• LogD (pH = 7.4): 0.9913975
• Log P: 0.99139816
• Molar Refractivity: 38.0268 cm^3
• Polarizability: 13.887255 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.991

Product Information

• Purity: 95%; 98%