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

• ChemBase ID: 270998
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: c1(sccc1)CC(=O)CC
• Canonical SMILES: CCC(=O)Cc1cccs1
• InChI: InChI=1S/C8H10OS/c1-2-7(9)6-8-4-3-5-10-8/h3-5H,2,6H2,1H3
• InChIKey: BSWRJPXNNQMGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12827292
• PubChem SID: 164326908
• PubChem CID: 12213451

CALCULATED PROPERTIES

• Acid pKa: 13.726135
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5540369
• LogD (pH = 7.4): 2.5540366
• Log P: 2.5540369
• Molar Refractivity: 42.4335 cm^3
• Polarizability: 16.416374 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.605

Product Information

• Purity: 95%