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

• ChemBase ID: 83077
• Molecular Formular: C8H10BrN3O4S
• Molecular Mass: 324.1517
• Monoisotopic Mass: 322.95753882
• SMILES: s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCCCC
• Canonical SMILES: CCCCNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Br
• InChI: InChI=1S/C8H10BrN3O4S/c1-2-3-4-10-8-6(12(15)16)5(11(13)14)7(9)17-8/h10H,2-4H2,1H3
• InChIKey: NSTFRBONVRTIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00103271
• PubChem SID: 162070196
• PubChem CID: 2779556

CALCULATED PROPERTIES

• Acid pKa: 13.954834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.181078
• LogD (pH = 7.4): 4.181078
• Log P: 4.181078
• Molar Refractivity: 67.8232 cm^3
• Polarizability: 24.613169 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true