4-octyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase ID: 230255
• Molecular Formular: C19H28N2OS2
• Molecular Mass: 364.56842
• Monoisotopic Mass: 364.16430553
• SMILES: c12c(nc(n(c1=O)CCCCCCCC)S)sc1c2CCCCC1
• Canonical SMILES: CCCCCCCCn1c(S)nc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C19H28N2OS2/c1-2-3-4-5-6-10-13-21-18(22)16-14-11-8-7-9-12-15(14)24-17(16)20-19(21)23/h2-13H2,1H3,(H,20,23)
• InChIKey: MRXPFFWTQRIUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-octyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-octyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• Synonyms: 2-Mercapto-3-octyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

Database IDs

• MDL Number: MFCD03476345
• PubChem SID: 164286165
• PubChem CID: 2346407

CALCULATED PROPERTIES

• Acid pKa: 6.570539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.0297422
• LogD (pH = 7.4): 6.344964
• Log P: 7.061902
• Molar Refractivity: 106.1195 cm^3
• Polarizability: 39.792942 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.975

Product Information

• Purity: 95%