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

• ChemBase ID: 230126
• Molecular Formular: C11H12N2OS2
• Molecular Mass: 252.35578
• Monoisotopic Mass: 252.03910501
• SMILES: c12c(nc(n(c1=O)C)S)sc1c2CCCC1
• Canonical SMILES: Cn1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C11H12N2OS2/c1-13-10(14)8-6-4-2-3-5-7(6)16-9(8)12-11(13)15/h2-5H2,1H3,(H,12,15)
• InChIKey: PFSZMGIUBHSQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 2-Mercapto-3-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 38201-61-5
• MDL Number: MFCD00128348
• PubChem SID: 164286036
• PubChem CID: 736192

CALCULATED PROPERTIES

• Acid pKa: 6.3826075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4669771
• LogD (pH = 7.4): 2.7014873
• Log P: 3.5151596
• Molar Refractivity: 69.2409 cm^3
• Polarizability: 25.10158 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): 2.713

Product Information

• Purity: 95%