2,3-dibromo-1-(4-methylphenyl)-3-(thiophen-2-yl)propan-1-one

• ChemBase ID: 85484
• Molecular Formular: C14H12Br2OS
• Molecular Mass: 388.11748
• Monoisotopic Mass: 385.89756
• SMILES: s1c(ccc1)C(C(C(=O)c1ccc(cc1)C)Br)Br
• Canonical SMILES: Cc1ccc(cc1)C(=O)C(C(c1cccs1)Br)Br
• InChI: InChI=1S/C14H12Br2OS/c1-9-4-6-10(7-5-9)14(17)13(16)12(15)11-3-2-8-18-11/h2-8,12-13H,1H3
• InChIKey: LUGALHNKMNXIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-1-(4-methylphenyl)-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 2,3-dibromo-1-(4-methylphenyl)-3-(thiophen-2-yl)propan-1-one
• Synonyms: 2,3-dibromo-1-(4-methylphenyl)-3-(2-thienyl)propan-1-one

Database IDs

• MDL Number: MFCD00176153
• PubChem SID: 162072600
• PubChem CID: 2795400

CALCULATED PROPERTIES

• Acid pKa: 14.152213
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.526217
• LogD (pH = 7.4): 5.5262165
• Log P: 5.526217
• Molar Refractivity: 82.4835 cm^3
• Polarizability: 31.446396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false