3-(4-methoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 86097
• Molecular Formular: C15H14O2S
• Molecular Mass: 258.33546
• Monoisotopic Mass: 258.07145069
• SMILES: s1c(ccc1C)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(s1)C
• InChI: InChI=1S/C15H14O2S/c1-11-3-10-15(18-11)14(16)9-6-12-4-7-13(17-2)8-5-12/h3-10H,1-2H3
• InChIKey: CDXJELGQIMSWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
• Synonyms: 3-(4-methoxyphenyl)-1-(5-methyl-2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00174015
• PubChem SID: 162073213
• PubChem CID: 5712481

CALCULATED PROPERTIES

• Acid pKa: 16.123852
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.291396
• LogD (pH = 7.4): 4.291396
• Log P: 4.291396
• Molar Refractivity: 75.2864 cm^3
• Polarizability: 28.27208 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true