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

• ChemBase ID: 230182
• Molecular Formular: C16H14N2OS2
• Molecular Mass: 314.42516
• Monoisotopic Mass: 314.05475508
• SMILES: c12c(nc(n(c1=O)Cc1ccccc1)S)sc1c2CCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3
• InChI: InChI=1S/C16H14N2OS2/c19-15-13-11-7-4-8-12(11)21-14(13)17-16(20)18(15)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,17,20)
• InChIKey: SCOOEYHUMCRCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01558519
• PubChem SID: 164286092
• PubChem CID: 867994

CALCULATED PROPERTIES

• Acid pKa: 6.439403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.752193
• LogD (pH = 7.4): 4.009264
• Log P: 4.795064
• Molar Refractivity: 89.2525 cm^3
• Polarizability: 32.815952 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.922

Product Information

• Purity: 95%