3-(4-bromothiophen-2-yl)-1-(4-chloro-3-methylphenyl)prop-2-en-1-one

• ChemBase ID: 78933
• Molecular Formular: C14H10BrClOS
• Molecular Mass: 341.6506
• Monoisotopic Mass: 339.93242562
• SMILES: s1c(cc(c1)Br)/C=C/C(=O)c1ccc(c(c1)C)Cl
• Canonical SMILES: Brc1csc(c1)/C=C/C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C14H10BrClOS/c1-9-6-10(2-4-13(9)16)14(17)5-3-12-7-11(15)8-18-12/h2-8H,1H3
• InChIKey: SGZVTCYTDIDUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromothiophen-2-yl)-1-(4-chloro-3-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-bromothiophen-2-yl)-1-(4-chloro-3-methylphenyl)prop-2-en-1-one
• Synonyms: 3-(4-bromo-2-thienyl)-1-(4-chloro-3-methylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00117136
• PubChem SID: 162043696
• PubChem CID: 5708464

CALCULATED PROPERTIES

• Acid pKa: 15.51492
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.6894255
• LogD (pH = 7.4): 5.6894255
• Log P: 5.6894255
• Molar Refractivity: 81.2357 cm^3
• Polarizability: 30.430056 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false