4-methyl-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6-thiol

• ChemBase ID: 12750
• Molecular Formular: C11H8N2OS
• Molecular Mass: 216.25902
• Monoisotopic Mass: 216.03573389
• SMILES: c12c3c(oc1c(nc(n2)C)S)cccc3
• Canonical SMILES: Cc1nc(S)c2c(n1)c1ccccc1o2
• InChI: InChI=1S/C11H8N2OS/c1-6-12-9-7-4-2-3-5-8(7)14-10(9)11(15)13-6/h2-5H,1H3,(H,12,13,15)
• InChIKey: BQWVAPAZHNKWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6-thiol
• IUPAC Traditional name: 4-methyl-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6-thiol
• Synonyms: 2-Methyl-benzo[4,5]furo[3,2-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD02048792
• PubChem SID: 160976057
• PubChem CID: 3131854

CALCULATED PROPERTIES

• Acid pKa: 7.6620474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0137107
• LogD (pH = 7.4): 2.8354886
• Log P: 3.016585
• Molar Refractivity: 60.4668 cm^3
• Polarizability: 25.326546 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false