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

• ChemBase ID: 113755
• Molecular Formular: C11H12N2S2
• Molecular Mass: 236.35638
• Monoisotopic Mass: 236.04419039
• SMILES: c12c(sc3c2CCCC3)nc(nc1S)C
• Canonical SMILES: Cc1nc(S)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C11H12N2S2/c1-6-12-10(14)9-7-4-2-3-5-8(7)15-11(9)13-6/h2-5H2,1H3,(H,12,13,14)
• InChIKey: YLQYIQCHQZYLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03960520; MFCD00447466
• PubChem SID: 162099262
• PubChem CID: 699511

CALCULATED PROPERTIES

• Acid pKa: 7.8696465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0135746
• LogD (pH = 7.4): 3.8937602
• Log P: 4.015364
• Molar Refractivity: 66.383 cm^3
• Polarizability: 25.3503 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.802
• Hydrophobicity(logP): 3.967

Product Information

• Purity: 95%; 95+%