8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 250470
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: c12c(c3c(s1)CCCC3)c(=O)[nH]nn2
• Canonical SMILES: O=c1[nH]nnc2c1c1CCCCc1s2
• InChI: InChI=1S/C9H9N3OS/c13-8-7-5-3-1-2-4-6(5)14-9(7)11-12-10-8/h1-4H2,(H,10,11,13)
• InChIKey: GTRWBCRNNYLZNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-thia-4,5,6-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 8-thia-4,5,6-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-one

Database IDs

• CAS Number: 38359-86-3
• MDL Number: MFCD02951204
• PubChem SID: 164306380
• PubChem CID: 718273

CALCULATED PROPERTIES

• Acid pKa: 10.748372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3201137
• LogD (pH = 7.4): 3.3199432
• Log P: 3.3201158
• Molar Refractivity: 56.8671 cm^3
• Polarizability: 19.359404 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.056

Product Information

• Purity: 95%