(5-acetylthiophen-3-yl)methyl acetate

• ChemBase ID: 306829
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: c1(scc(c1)COC(=O)C)C(=O)C
• Canonical SMILES: CC(=O)OCc1csc(c1)C(=O)C
• InChI: InChI=1S/C9H10O3S/c1-6(10)9-3-8(5-13-9)4-12-7(2)11/h3,5H,4H2,1-2H3
• InChIKey: HORYDIOBEXQINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-acetylthiophen-3-yl)methyl acetate
• IUPAC Traditional name: (5-acetylthiophen-3-yl)methyl acetate
• Synonyms: (5-acetyl-3-thienyl)methyl acetate

Database IDs

• CAS Number: 41908-01-4
• MDL Number: MFCD08059769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1175504
• LogD (pH = 7.4): 1.1175504
• Log P: 1.1175504
• Molar Refractivity: 49.3181 cm^3
• Polarizability: 19.083265 Å^3
• Polar Surface Area: 43.37 Å^2