1-phenyl-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 79655
• Molecular Formular: C13H10OS
• Molecular Mass: 214.2829
• Monoisotopic Mass: 214.04523594
• SMILES: s1c(ccc1)/C=C/C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1cccs1
• InChI: InChI=1S/C13H10OS/c14-13(11-5-2-1-3-6-11)9-8-12-7-4-10-15-12/h1-10H
• InChIKey: VLDDOTFTMZJIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-phenyl-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-phenyl-3-(2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00126472
• PubChem SID: 162044418
• PubChem CID: 5376088

CALCULATED PROPERTIES

• Acid pKa: 15.668029
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8032067
• LogD (pH = 7.4): 3.8032067
• Log P: 3.8032067
• Molar Refractivity: 63.7669 cm^3
• Polarizability: 23.987211 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true