1-(5-bromo-4-nitrothiophen-2-yl)ethan-1-one

• ChemBase ID: 82546
• Molecular Formular: C6H4BrNO3S
• Molecular Mass: 250.06986
• Monoisotopic Mass: 248.90952599
• SMILES: [N+](=O)(c1c(sc(c1)C(=O)C)Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(sc1Br)C(=O)C
• InChI: InChI=1S/C6H4BrNO3S/c1-3(9)5-2-4(8(10)11)6(7)12-5/h2H,1H3
• InChIKey: MSWCULJVEJDHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-4-nitrothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-4-nitrothiophen-2-yl)ethanone
• Synonyms: 1-(5-bromo-4-nitro-2-thienyl)ethan-1-one

Database IDs

• MDL Number: MFCD01566452
• PubChem SID: 162069665
• PubChem CID: 540647

CALCULATED PROPERTIES

• Acid pKa: 14.442892
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3185074
• LogD (pH = 7.4): 2.3185074
• Log P: 2.3185074
• Molar Refractivity: 47.4581 cm^3
• Polarizability: 17.92291 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true