2,2-dibromo-1-(5-bromothiophen-2-yl)ethan-1-one

• ChemBase ID: 84615
• Molecular Formular: C6H3Br3OS
• Molecular Mass: 362.86442
• Monoisotopic Mass: 359.74547172
• SMILES: s1c(ccc1Br)C(=O)C(Br)Br
• Canonical SMILES: Brc1ccc(s1)C(=O)C(Br)Br
• InChI: InChI=1S/C6H3Br3OS/c7-4-2-1-3(11-4)5(10)6(8)9/h1-2,6H
• InChIKey: CEOBOSHEFGQTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-1-(5-bromothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2-dibromo-1-(5-bromothiophen-2-yl)ethanone
• Synonyms: 2,2-dibromo-1-(5-bromo-2-thienyl)ethan-1-one

Database IDs

• MDL Number: MFCD00277706
• PubChem SID: 162071731
• PubChem CID: 2782284

CALCULATED PROPERTIES

• Acid pKa: 13.53503
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0127015
• LogD (pH = 7.4): 3.0127013
• Log P: 3.0127015
• Molar Refractivity: 55.7424 cm^3
• Polarizability: 21.979557 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true