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

• ChemBase ID: 230312
• Molecular Formular: C12H14N2OS2
• Molecular Mass: 266.38236
• Monoisotopic Mass: 266.05475508
• SMILES: c12c(nc(n(c1=O)CCC)S)sc1c2CCC1
• Canonical SMILES: CCCn1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C12H14N2OS2/c1-2-6-14-11(15)9-7-4-3-5-8(7)17-10(9)13-12(14)16/h2-6H2,1H3,(H,13,16)
• InChIKey: MYPDYAUFNRVKTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-propyl-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-propyl-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-propyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one

Database IDs

• MDL Number: MFCD03480239
• PubChem SID: 164286222
• PubChem CID: 2357217

CALCULATED PROPERTIES

• Acid pKa: 6.420964
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9058254
• LogD (pH = 7.4): 3.155243
• Log P: 3.9499211
• Molar Refractivity: 73.9125 cm^3
• Polarizability: 26.93382 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.212

Product Information

• Purity: 95%