1-(4,5-dimethylthiophen-2-yl)ethan-1-one

• ChemBase ID: 74522
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: s1c(cc(c1C)C)C(=O)C
• Canonical SMILES: CC(=O)c1sc(c(c1)C)C
• InChI: InChI=1S/C8H10OS/c1-5-4-8(6(2)9)10-7(5)3/h4H,1-3H3
• InChIKey: OANYJDXGTCXYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dimethylthiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4,5-dimethylthiophen-2-yl)ethanone
• Synonyms: 5-Acetyl-2,3-dimethylthiophene

Database IDs

• MDL Number: MFCD03788260
• PubChem SID: 162039441
• PubChem CID: 298612

CALCULATED PROPERTIES

• Acid pKa: 15.170932
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.603057
• LogD (pH = 7.4): 2.603057
• Log P: 2.603057
• Molar Refractivity: 43.4482 cm^3
• Polarizability: 16.252502 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true