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

• ChemBase ID: 79659
• Molecular Formular: C13H10OS
• Molecular Mass: 214.2829
• Monoisotopic Mass: 214.04523594
• SMILES: s1c(ccc1)C(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cccs1)/C=C/c1ccccc1
• InChI: InChI=1S/C13H10OS/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-10H
• InChIKey: DDNPADUKGZMCHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-phenyl-1-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 2-(Cinnamoyl)thiophene; 3-Phenyl-1-(thien-2-yl)prop-2-en-1-one

Database IDs

• CAS Number: 3988-77-0
• MDL Number: MFCD00059742
• PubChem SID: 162044422
• PubChem CID: 5702653

CALCULATED PROPERTIES

• Acid pKa: 15.746021
• 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: 24.001709 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Toxic