2,5-dibromo-3,4-dinitrothiophene hydrate

• ChemBase ID: 80002
• Molecular Formular: C4H2Br2N2O5S
• Molecular Mass: 349.94208
• Monoisotopic Mass: 347.80511617
• SMILES: s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])Br.O
• Canonical SMILES: Brc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Br.O
• InChI: InChI=1S/C4Br2N2O4S.H2O/c5-3-1(7(9)10)2(8(11)12)4(6)13-3;/h;1H2
• InChIKey: IVYDENTXLFXKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-3,4-dinitrothiophene hydrate
• IUPAC Traditional name: 2,5-dibromo-3,4-dinitrothiophene hydrate
• Synonyms: 2,5-dibromo-3,4-dinitrothiophene hydrate

Database IDs

• MDL Number: MFCD00275438
• PubChem SID: 162067122
• PubChem CID: 2775708

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5031533
• LogD (pH = 7.4): 3.5031533
• Log P: 3.5031533
• Molar Refractivity: 51.3786 cm^3
• Polarizability: 19.668863 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true