5-bromo-N-ethyl-3,4-dinitrothiophen-2-amine

• ChemBase ID: 83076
• Molecular Formular: C6H6BrN3O4S
• Molecular Mass: 296.09854
• Monoisotopic Mass: 294.92623869
• SMILES: s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCC
• Canonical SMILES: CCNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Br
• InChI: InChI=1S/C6H6BrN3O4S/c1-2-8-6-4(10(13)14)3(9(11)12)5(7)15-6/h8H,2H2,1H3
• InChIKey: RKMTTZCMSYZLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-ethyl-3,4-dinitrothiophen-2-amine
• IUPAC Traditional name: 5-bromo-N-ethyl-3,4-dinitrothiophen-2-amine
• Synonyms: N2-ethyl-5-bromo-3,4-dinitrothiophen-2-amine

Database IDs

• MDL Number: MFCD00103270
• PubChem SID: 162070195
• PubChem CID: 2779554

CALCULATED PROPERTIES

• Acid pKa: 14.055845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2139869
• LogD (pH = 7.4): 3.2139866
• Log P: 3.2139869
• Molar Refractivity: 58.6982 cm^3
• Polarizability: 21.06518 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true