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

• ChemBase ID: 85480
• Molecular Formular: C17H12OS
• Molecular Mass: 264.34158
• Monoisotopic Mass: 264.060886
• SMILES: s1c(ccc1)/C=C/C(=O)c1cc2ccccc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)/C=C/c1cccs1
• InChI: InChI=1S/C17H12OS/c18-17(10-9-16-6-3-11-19-16)15-8-7-13-4-1-2-5-14(13)12-15/h1-12H
• InChIKey: LAPXFVWYPUWTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20894-63-7
• MDL Number: MFCD00051617
• PubChem SID: 162072596
• PubChem CID: 5377660

CALCULATED PROPERTIES

• Acid pKa: 15.591708
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7926836
• LogD (pH = 7.4): 4.7926836
• Log P: 4.7926836
• Molar Refractivity: 80.2171 cm^3
• Polarizability: 31.558382 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true