1-[4-(thiophen-3-yl)phenyl]ethan-1-one

• ChemBase ID: 91777
• Molecular Formular: C12H10OS
• Molecular Mass: 202.2722
• Monoisotopic Mass: 202.04523594
• SMILES: s1cc(c2ccc(cc2)C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)c1cscc1
• InChI: InChI=1S/C12H10OS/c1-9(13)10-2-4-11(5-3-10)12-6-7-14-8-12/h2-8H,1H3
• InChIKey: JHHFXTBRCQXCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(thiophen-3-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(thiophen-3-yl)phenyl]ethanone
• Synonyms: 1-[4-(3-Thienyl)phenyl]ethanone

Database IDs

• MDL Number: MFCD00114996
• PubChem SID: 162078476
• PubChem CID: 4321317

CALCULATED PROPERTIES

• Acid pKa: 16.060703
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9585607
• LogD (pH = 7.4): 2.9585607
• Log P: 2.9585607
• Molar Refractivity: 58.7028 cm^3
• Polarizability: 23.69012 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant