3-methyl-1-(thiophen-2-yl)butan-1-one

• ChemBase ID: 261574
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: c1(C(=O)CC(C)C)sccc1
• Canonical SMILES: CC(CC(=O)c1cccs1)C
• InChI: InChI=1S/C9H12OS/c1-7(2)6-8(10)9-4-3-5-11-9/h3-5,7H,6H2,1-2H3
• InChIKey: HPNIWPZCGICRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 3-methyl-1-(thiophen-2-yl)butan-1-one
• Synonyms: 3-methyl-1-(thiophen-2-yl)butan-1-one

Database IDs

• MDL Number: MFCD11105582
• PubChem SID: 164317484
• PubChem CID: 11171208

CALCULATED PROPERTIES

• Acid pKa: 16.783613
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8758984
• LogD (pH = 7.4): 2.8758984
• Log P: 2.8758984
• Molar Refractivity: 47.1272 cm^3
• Polarizability: 18.252827 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.815

Product Information

• Purity: 95%