8λ6-thia-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-8,8-dione

• ChemBase ID: 273036
• Molecular Formular: C8H6N4O2S
• Molecular Mass: 222.22384
• Monoisotopic Mass: 222.02114645
• SMILES: S1(=O)(=O)Nc2n(c3c1cccc3)ncn2
• Canonical SMILES: O=S1(=O)Nc2ncnn2c2c1cccc2
• InChI: InChI=1S/C8H6N4O2S/c13-15(14)7-4-2-1-3-6(7)12-8(11-15)9-5-10-12/h1-5H,(H,9,10,11)
• InChIKey: KVUKFMLHDLSLSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-8,8-dione
• IUPAC Traditional name: 8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-8,8-dione
• Synonyms: 8$l^{6}-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,10,12-pentaene-8,8-dione

Database IDs

• MDL Number: MFCD18917243
• PubChem SID: 164328946
• PubChem CID: 54592724

CALCULATED PROPERTIES

• Acid pKa: 5.460107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30093652
• LogD (pH = 7.4): -0.33501852
• Log P: 0.57121414
• Molar Refractivity: 53.8413 cm^3
• Polarizability: 21.130228 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 0.241

Product Information

• Purity: 95%