5-(dodecylsulfanyl)-4-phenyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 265227
• Molecular Formular: C28H38N2OS2
• Molecular Mass: 482.74412
• Monoisotopic Mass: 482.24255585
• SMILES: c12c(nc(n(c1=O)c1ccccc1)SCCCCCCCCCCCC)sc1c2CCCC1
• Canonical SMILES: CCCCCCCCCCCCSc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCC3
• InChI: InChI=1S/C28H38N2OS2/c1-2-3-4-5-6-7-8-9-10-16-21-32-28-29-26-25(23-19-14-15-20-24(23)33-26)27(31)30(28)22-17-12-11-13-18-22/h11-13,17-18H,2-10,14-16,19-21H2,1H3
• InChIKey: RAMAPTBUFXTACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dodecylsulfanyl)-4-phenyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 5-(dodecylsulfanyl)-4-phenyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 5-(dodecylsulfanyl)-4-phenyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

Database IDs

• MDL Number: MFCD14705709
• PubChem SID: 164321137
• PubChem CID: 47002356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.336656
• LogD (pH = 7.4): 10.336796
• Log P: 10.336798
• Molar Refractivity: 144.4003 cm^3
• Polarizability: 55.10792 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 10.957

Product Information

• Purity: 95%