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

• ChemBase ID: 230111
• Molecular Formular: C13H16N2OS2
• Molecular Mass: 280.40894
• Monoisotopic Mass: 280.07040514
• SMILES: c12c(nc(n(c1=O)CCCC)S)sc1c2CCC1
• Canonical SMILES: CCCCn1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C13H16N2OS2/c1-2-3-7-15-12(16)10-8-5-4-6-9(8)18-11(10)14-13(15)17/h2-7H2,1H3,(H,14,17)
• InChIKey: JOZLBFNGKSCWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02631128
• PubChem SID: 164286021
• PubChem CID: 2349019

CALCULATED PROPERTIES

• Acid pKa: 6.4601855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3540387
• LogD (pH = 7.4): 3.6196249
• Log P: 4.39449
• Molar Refractivity: 78.5135 cm^3
• Polarizability: 28.767588 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.741

Product Information

• Purity: 95%