7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-12-thiol

• ChemBase ID: 229988
• Molecular Formular: C9H8N2S2
• Molecular Mass: 208.30322
• Monoisotopic Mass: 208.01289027
• SMILES: c12c(c3c(s1)CCC3)c(ncn2)S
• Canonical SMILES: Sc1ncnc2c1c1CCCc1s2
• InChI: InChI=1S/C9H8N2S2/c12-8-7-5-2-1-3-6(5)13-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12)
• InChIKey: UZIFVIYMKOHMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene-12-thiol
• IUPAC Traditional name: 7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene-12-thiol
• Synonyms: 2,3-Dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]indene-4-thiol

Database IDs

• CAS Number: 306281-11-8
• MDL Number: MFCD01124600
• PubChem SID: 164285898
• PubChem CID: 1581245

CALCULATED PROPERTIES

• Acid pKa: 7.706665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1184225
• LogD (pH = 7.4): 2.9547505
• Log P: 3.121012
• Molar Refractivity: 57.1576 cm^3
• Polarizability: 21.748491 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.909

Product Information

• Purity: 95%