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

• ChemBase ID: 85502
• Molecular Formular: C17H12OS
• Molecular Mass: 264.34158
• Monoisotopic Mass: 264.060886
• SMILES: s1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)/C=C/c1cscc1
• InChI: InChI=1S/C17H12OS/c18-17(8-5-13-9-10-19-12-13)16-7-6-14-3-1-2-4-15(14)11-16/h1-12H
• InChIKey: SKAPYXOAIMWASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00176382
• PubChem SID: 162072618
• PubChem CID: 5712220

CALCULATED PROPERTIES

• Acid pKa: 16.32807
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.660244
• LogD (pH = 7.4): 4.660244
• Log P: 4.660244
• Molar Refractivity: 80.433 cm^3
• Polarizability: 31.554071 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true