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

• ChemBase ID: 307219
• Molecular Formular: C10H14OS
• Molecular Mass: 182.28256
• Monoisotopic Mass: 182.07653607
• SMILES: c1(c(sc(c1)C)C)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1cc(sc1C)C
• InChI: InChI=1S/C10H14OS/c1-4-5-10(11)9-6-7(2)12-8(9)3/h6H,4-5H2,1-3H3
• InChIKey: MCYYNHOPHDOATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 500891-66-7
• MDL Number: MFCD08059889

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7481613
• LogD (pH = 7.4): 3.7481613
• Log P: 3.7481613
• Molar Refractivity: 52.9071 cm^3
• Polarizability: 19.930168 Å^3
• Polar Surface Area: 17.07 Å^2