12-chloro-10-cyclohexyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase ID: 272307
• Molecular Formular: C15H17ClN2S
• Molecular Mass: 292.82688
• Monoisotopic Mass: 292.08009723
• SMILES: c12c(c(nc(n1)C1CCCCC1)Cl)c1c(s2)CCC1
• Canonical SMILES: Clc1nc(nc2c1c1CCCc1s2)C1CCCCC1
• InChI: InChI=1S/C15H17ClN2S/c16-13-12-10-7-4-8-11(10)19-15(12)18-14(17-13)9-5-2-1-3-6-9/h9H,1-8H2
• InChIKey: FXFLGIZZQMRRFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-10-cyclohexyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• IUPAC Traditional name: 12-chloro-10-cyclohexyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• Synonyms: 12-chloro-10-cyclohexyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraene

Database IDs

• MDL Number: MFCD12620095
• PubChem SID: 164328217
• PubChem CID: 43109149

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7244377
• LogD (pH = 7.4): 5.7244415
• Log P: 5.724442
• Molar Refractivity: 80.527 cm^3
• Polarizability: 30.877583 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.25

Product Information

• Purity: 95%