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

• ChemBase ID: 78956
• Molecular Formular: C11H7BrOS2
• Molecular Mass: 299.20668
• Monoisotopic Mass: 297.91216884
• SMILES: s1c(cc(c1)Br)/C=C/C(=O)c1cccs1
• Canonical SMILES: Brc1csc(c1)/C=C/C(=O)c1cccs1
• InChI: InChI=1S/C11H7BrOS2/c12-8-6-9(15-7-8)3-4-10(13)11-2-1-5-14-11/h1-7H
• InChIKey: KCODWSOCVAZILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00117348
• PubChem SID: 162043719
• PubChem CID: 5708471

CALCULATED PROPERTIES

• Acid pKa: 14.369276
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.484841
• LogD (pH = 7.4): 4.484841
• Log P: 4.484841
• Molar Refractivity: 68.2796 cm^3
• Polarizability: 25.526325 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true