1-(4-methoxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 82290
• Molecular Formular: C14H12O2S
• Molecular Mass: 244.30888
• Monoisotopic Mass: 244.05580062
• SMILES: s1c(ccc1)/C=C/C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C14H12O2S/c1-16-12-6-4-11(5-7-12)14(15)9-8-13-3-2-10-17-13/h2-10H,1H3
• InChIKey: UGTXYTPJTDWEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(4-methoxyphenyl)-3-(2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00122658
• PubChem SID: 162069409
• PubChem CID: 5377081

CALCULATED PROPERTIES

• Acid pKa: 15.84855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6455355
• LogD (pH = 7.4): 3.6455355
• Log P: 3.6455355
• Molar Refractivity: 70.2301 cm^3
• Polarizability: 26.496666 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true