11-(4-methylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 230234
• Molecular Formular: C16H14N2OS2
• Molecular Mass: 314.42516
• Monoisotopic Mass: 314.05475508
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)C)S)sc1c2CCC1
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C16H14N2OS2/c1-9-5-7-10(8-6-9)18-15(19)13-11-3-2-4-12(11)21-14(13)17-16(18)20/h5-8H,2-4H2,1H3,(H,17,20)
• InChIKey: IGRVXTUFZFTEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(4-methylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-(4-methylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 6-Mercapto-5-p-tolyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one

Database IDs

• MDL Number: MFCD01806730
• PubChem SID: 164286144
• PubChem CID: 773677

CALCULATED PROPERTIES

• Acid pKa: 5.9848394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.130359
• LogD (pH = 7.4): 4.2690115
• Log P: 5.2419705
• Molar Refractivity: 89.4587 cm^3
• Polarizability: 32.924706 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.054

Product Information

• Purity: 95%