2-bromo-3,5-dinitrothiophene

• ChemBase ID: 82159
• Molecular Formular: C4HBrN2O4S
• Molecular Mass: 253.03074
• Monoisotopic Mass: 251.88403952
• SMILES: s1c(c(cc1[N+](=O)[O-])[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1sc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C4HBrN2O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H
• InChIKey: HTCDWPFRFHFXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,5-dinitrothiophene
• IUPAC Traditional name: 2-bromo-3,5-dinitrothiophene
• Synonyms: 2-bromo-3,5-dinitrothiophene

Database IDs

• MDL Number: MFCD01312661
• PubChem SID: 162069278
• PubChem CID: 2778173

CALCULATED PROPERTIES

• Acid pKa: 17.699892
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7344007
• LogD (pH = 7.4): 2.7344007
• Log P: 2.7344007
• Molar Refractivity: 43.7558 cm^3
• Polarizability: 16.389887 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true