2-methyl-3,5-dinitrothiophene

• ChemBase ID: 244209
• Molecular Formular: C5H4N2O4S
• Molecular Mass: 188.16126
• Monoisotopic Mass: 187.98917762
• SMILES: c1(cc([N+](=O)[O-])sc1C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1sc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C5H4N2O4S/c1-3-4(6(8)9)2-5(12-3)7(10)11/h2H,1H3
• InChIKey: HHKDVGAWTPBACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00507023
• PubChem SID: 164300119
• PubChem CID: 292195

CALCULATED PROPERTIES

• Acid pKa: 19.795427
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.445513
• LogD (pH = 7.4): 2.445513
• Log P: 2.445513
• Molar Refractivity: 42.0294 cm^3
• Polarizability: 14.86961 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.814

Product Information

• Purity: 95%