1-[5-(2-fluorophenyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 255984
• Molecular Formular: C12H9FOS
• Molecular Mass: 220.2626632
• Monoisotopic Mass: 220.03581413
• SMILES: c1(sc(cc1)C(=O)C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1ccc(s1)C(=O)C
• InChI: InChI=1S/C12H9FOS/c1-8(14)11-6-7-12(15-11)9-4-2-3-5-10(9)13/h2-7H,1H3
• InChIKey: STZVVNHTNILYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-fluorophenyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(2-fluorophenyl)thiophen-2-yl]ethanone
• Synonyms: 1-[5-(2-fluorophenyl)thien-2-yl]ethanone

Database IDs

• MDL Number: MFCD06802793
• PubChem SID: 164311894
• PubChem CID: 20100254

CALCULATED PROPERTIES

• Acid pKa: 14.923777
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2304082
• LogD (pH = 7.4): 3.2304082
• Log P: 3.2304082
• Molar Refractivity: 58.4874 cm^3
• Polarizability: 23.338104 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.605

Product Information

• Purity: 95%