bis[(2,4-dinitrophenyl)sulfanyl]-1,2,4-thiadiazole

• ChemBase ID: 81154
• Molecular Formular: C14H6N6O8S3
• Molecular Mass: 482.42784
• Monoisotopic Mass: 481.94092418
• SMILES: n1c(snc1Sc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])Sc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Sc1snc(n1)Sc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H6N6O8S3/c21-17(22)7-1-3-11(9(5-7)19(25)26)29-13-15-14(31-16-13)30-12-4-2-8(18(23)24)6-10(12)20(27)28/h1-6H
• InChIKey: OJZGEHKLNJVAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(2,4-dinitrophenyl)sulfanyl]-1,2,4-thiadiazole
• IUPAC Traditional name: bis[(2,4-dinitrophenyl)sulfanyl]-1,2,4-thiadiazole
• Synonyms: 3,5-di[(2,4-dinitrophenyl)thio]-1,2,4-thiadiazole

Database IDs

• MDL Number: MFCD00113183
• PubChem SID: 162068273
• PubChem CID: 2776997

CALCULATED PROPERTIES

• Acid pKa: 19.99263
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 5.833516
• LogD (pH = 7.4): 5.833516
• Log P: 5.833516
• Molar Refractivity: 115.166 cm^3
• Polarizability: 40.5434 Å^3
• Polar Surface Area: 209.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false