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

• ChemBase ID: 230116
• Molecular Formular: C15H20N2OS2
• Molecular Mass: 308.4621
• Monoisotopic Mass: 308.10170527
• SMILES: c12c(nc(n(c1=O)CCCCCC)S)sc1c2CCC1
• Canonical SMILES: CCCCCCn1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C15H20N2OS2/c1-2-3-4-5-9-17-14(18)12-10-7-6-8-11(10)20-13(12)16-15(17)19/h2-9H2,1H3,(H,16,19)
• InChIKey: XRQZXBAWFFSIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152553
• PubChem SID: 164286026
• PubChem CID: 2345230

CALCULATED PROPERTIES

• Acid pKa: 6.52717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2485194
• LogD (pH = 7.4): 4.543573
• Log P: 5.283627
• Molar Refractivity: 87.7155 cm^3
• Polarizability: 32.439007 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.799

Product Information

• Purity: 95%