1-(thiophen-3-yl)propan-2-one

• ChemBase ID: 270848
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: s1cc(cc1)CC(=O)C
• Canonical SMILES: CC(=O)Cc1cscc1
• InChI: InChI=1S/C7H8OS/c1-6(8)4-7-2-3-9-5-7/h2-3,5H,4H2,1H3
• InChIKey: CBKDLNBMOXQRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09834575
• PubChem SID: 164326758
• PubChem CID: 529949

CALCULATED PROPERTIES

• Acid pKa: 14.244545
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7210616
• LogD (pH = 7.4): 1.7210615
• Log P: 1.7210616
• Molar Refractivity: 38.0225 cm^3
• Polarizability: 14.577038 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.076

Product Information

• Purity: 95%