2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}ethan-1-ol

• ChemBase ID: 60820
• Molecular Formular: C10H9N3OS2
• Molecular Mass: 251.32796
• Monoisotopic Mass: 251.01870392
• SMILES: n12c(nnc1SCCO)sc1c2cccc1
• Canonical SMILES: OCCSc1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C10H9N3OS2/c14-5-6-15-9-11-12-10-13(9)7-3-1-2-4-8(7)16-10/h1-4,14H,5-6H2
• InChIKey: DFQOZENOHDTLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}ethan-1-ol
• IUPAC Traditional name: 2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}ethanol
• Synonyms: 2-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylthio)ethanol

Database IDs

• MDL Number: MFCD02212014
• PubChem SID: 162026561
• PubChem CID: 2235861

CALCULATED PROPERTIES

• Acid pKa: 15.395056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2629995
• LogD (pH = 7.4): 1.263
• Log P: 1.263
• Molar Refractivity: 78.5681 cm^3
• Polarizability: 25.992752 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false