IMPPAT Phytochemical information: 
Di-tert-dodecyl disulfide

Di-tert-dodecyl disulfide
Summary

SMILES: CCCCCCCCCC(SSC(CCCCCCCCC)(C)C)(C)C
InChI: InChI=1S/C24H50S2/c1-7-9-11-13-15-17-19-21-23(3,4)25-26-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3
InChIKey: LEDIWWJKWAMGLD-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCSSCCCCCCCCCC)))))))))C)C))))C)C
Functional groups: CSSC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Organic disulfides
ClassyFire Subclass: Dialkyldisulfides
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Hydrocarbons
Synonymous chemical names:
di-tert-dodecyl disulfide, Di-tert-dodecyl disulfide
External chemical identifiers:
CID:CID_117981; ChEBI:CHEBI:84283; ZINC:ZINC000100044395; SureChEMBL:SCHEMBL728106
Chemical structure download


Di-tert-dodecyl disulfide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 402.8
Log P RDKit 10.21
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 24
Number of heavy atoms RDKit 26
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 2
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 1
Number of rotatable bonds RDKit 19
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


Di-tert-dodecyl disulfide
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 2
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.16


Di-tert-dodecyl disulfide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -0.84
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No