1-(5-ethylthiophen-2-yl)ethan-1-one

• ChemBase ID: 249316
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: c1(sc(cc1)CC)C(=O)C
• Canonical SMILES: CCc1ccc(s1)C(=O)C
• InChI: InChI=1S/C8H10OS/c1-3-7-4-5-8(10-7)6(2)9/h4-5H,3H2,1-2H3
• InChIKey: SWFCEJULEUECKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethylthiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-ethylthiophen-2-yl)ethanone
• Synonyms: 1-(5-ethylthien-2-yl)ethanone

Database IDs

• CAS Number: 18761-46-1
• MDL Number: MFCD00130088
• PubChem SID: 164305226
• PubChem CID: 673716

CALCULATED PROPERTIES

• Acid pKa: 15.146721
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5342042
• LogD (pH = 7.4): 2.5342042
• Log P: 2.5342042
• Molar Refractivity: 42.931 cm^3
• Polarizability: 16.334635 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.385

Product Information

• Purity: 95%