8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3-thiol

• ChemBase ID: 113756
• Molecular Formular: C10H10N2S2
• Molecular Mass: 222.3298
• Monoisotopic Mass: 222.02854033
• SMILES: c12c(c3c(s1)CCCC3)c(ncn2)S
• Canonical SMILES: Sc1ncnc2c1c1CCCCc1s2
• InChI: InChI=1S/C10H10N2S2/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)
• InChIKey: KUZMWCUBXLBJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-3-thiol
• IUPAC Traditional name: 8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-3-thiol
• Synonyms: 5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidine-4-thiol; 5,6,7,8-Tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine-4-thiol

Database IDs

• CAS Number: 40277-39-2
• MDL Number: MFCD01192167; MFCD00573348
• PubChem SID: 162099379
• PubChem CID: 723096

CALCULATED PROPERTIES

• Acid pKa: 7.7862577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5634234
• LogD (pH = 7.4): 3.4227195
• Log P: 3.5655806
• Molar Refractivity: 61.7586 cm^3
• Polarizability: 23.58801 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.47
• Hydrophobicity(logP): 3.468

Product Information

• Purity: 95%; 95+%