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

• ChemBase ID: 85510
• Molecular Formular: C14H11ClO2S
• Molecular Mass: 278.75394
• Monoisotopic Mass: 278.01682827
• SMILES: s1c(ccc1Cl)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C14H11ClO2S/c1-17-11-5-2-10(3-6-11)4-7-12(16)13-8-9-14(15)18-13/h2-9H,1H3
• InChIKey: OCHRGIXGUNICDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 152432-23-0
• MDL Number: MFCD00052587
• PubChem SID: 162072626
• PubChem CID: 5356331

CALCULATED PROPERTIES

• Acid pKa: 15.834568
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.415576
• LogD (pH = 7.4): 4.415576
• Log P: 4.415576
• Molar Refractivity: 74.1948 cm^3
• Polarizability: 28.44987 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true