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

• ChemBase ID: 230243
• Molecular Formular: C17H24N2OS2
• Molecular Mass: 336.51526
• Monoisotopic Mass: 336.1330054
• SMILES: c12c(nc(n(c1=O)CCCCCCCC)S)sc1c2CCC1
• Canonical SMILES: CCCCCCCCn1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C17H24N2OS2/c1-2-3-4-5-6-7-11-19-16(20)14-12-9-8-10-13(12)22-15(14)18-17(19)21/h2-11H2,1H3,(H,18,21)
• InChIKey: BSEXUTXHASMFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03476337
• PubChem SID: 164286153
• PubChem CID: 2346402

CALCULATED PROPERTIES

• Acid pKa: 6.519149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.136796
• LogD (pH = 7.4): 5.428267
• Log P: 6.172765
• Molar Refractivity: 96.9175 cm^3
• Polarizability: 36.114456 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.857

Product Information

• Purity: 95%