1-(2,5-dimethylthiophen-3-yl)propan-1-one

• ChemBase ID: 307218
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: c1(c(sc(c1)C)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1cc(sc1C)C
• InChI: InChI=1S/C9H12OS/c1-4-9(10)8-5-6(2)11-7(8)3/h5H,4H2,1-3H3
• InChIKey: FFXXALUAXRWQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylthiophen-3-yl)propan-1-one
• IUPAC Traditional name: 1-(2,5-dimethylthiophen-3-yl)propan-1-one
• Synonyms: 1-(2,5-dimethyl-3-thienyl)propan-1-one

Database IDs

• CAS Number: 32427-84-2
• MDL Number: MFCD08059888

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3035927
• LogD (pH = 7.4): 3.3035927
• Log P: 3.3035927
• Molar Refractivity: 48.3061 cm^3
• Polarizability: 18.090723 Å^3
• Polar Surface Area: 17.07 Å^2