2-methyl-1-(5-methylthiophen-2-yl)propan-1-one

• ChemBase ID: 311458
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: c1(sc(cc1)C)C(=O)C(C)C
• Canonical SMILES: Cc1ccc(s1)C(=O)C(C)C
• InChI: InChI=1S/C9H12OS/c1-6(2)9(10)8-5-4-7(3)11-8/h4-6H,1-3H3
• InChIKey: PFTMEBUEMCUIKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(5-methylthiophen-2-yl)propan-1-one
• IUPAC Traditional name: 2-methyl-1-(5-methylthiophen-2-yl)propan-1-one
• Synonyms: 2-methyl-1-(5-methyl-2-thienyl)-1-propanone

Database IDs

• CAS Number: 94199-67-4
• MDL Number: MFCD01922926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3331575
• LogD (pH = 7.4): 3.3331575
• Log P: 3.3331575
• Molar Refractivity: 47.6084 cm^3
• Polarizability: 18.173185 Å^3
• Polar Surface Area: 17.07 Å^2