5-acetylthiophene-3-carbaldehyde

• ChemBase ID: 18633
• Molecular Formular: C7H6O2S
• Molecular Mass: 154.18634
• Monoisotopic Mass: 154.00885043
• SMILES: c1(scc(c1)C=O)C(=O)C
• Canonical SMILES: O=Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C7H6O2S/c1-5(9)7-2-6(3-8)4-10-7/h2-4H,1H3
• InChIKey: VKJNQKRCLQBBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetylthiophene-3-carbaldehyde
• IUPAC Traditional name: 5-acetylthiophene-3-carbaldehyde
• Synonyms: 5-acetylthiophene-3-carbaldehyde; 5-Acetyl-thiophene-3-carbaldehyde

Database IDs

• CAS Number: 41907-99-7
• MDL Number: MFCD00224099
• PubChem SID: 160981940
• PubChem CID: 6484123

CALCULATED PROPERTIES

• Acid pKa: 14.799141
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1562771
• LogD (pH = 7.4): 1.1562771
• Log P: 1.1562771
• Molar Refractivity: 39.9347 cm^3
• Polarizability: 14.688534 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false