bis(thiophene-2-carbonyl)-1,2,5-oxadiazol-2-ium-2-olate

• ChemBase ID: 81047
• Molecular Formular: C12H6N2O4S2
• Molecular Mass: 306.31704
• Monoisotopic Mass: 305.97689868
• SMILES: [n+]1(c(c(no1)C(=O)c1cccs1)C(=O)c1cccs1)[O-]
• Canonical SMILES: [O-][n+]1onc(c1C(=O)c1cccs1)C(=O)c1cccs1
• InChI: InChI=1S/C12H6N2O4S2/c15-11(7-3-1-5-19-7)9-10(14(17)18-13-9)12(16)8-4-2-6-20-8/h1-6H
• InChIKey: RUQGCDMXFBOTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(thiophene-2-carbonyl)-1,2,5-oxadiazol-2-ium-2-olate
• IUPAC Traditional name: bis(thiophene-2-carbonyl)-1,2,5-oxadiazol-2-ium-2-olate
• Synonyms: 3,4-bis(2-thienylcarbonyl)-1,2,5-oxadiazol-2-ium-2-olate

Database IDs

• MDL Number: MFCD00087397
• PubChem SID: 162068166
• PubChem CID: 573747

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.839
• LogD (pH = 7.4): 1.839
• Log P: 1.839
• Molar Refractivity: 93.9158 cm^3
• Polarizability: 26.82664 Å^3
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true