IMPPAT Phytochemical information: 
(E)-1-Propenyl 2-propenyl disulfide

(E)-1-Propenyl 2-propenyl disulfide
Summary

SMILES: C=CCSS/C=C\C
InChI: InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4-
InChIKey: KBXOGESWPIVMNJ-XQRVVYSFSA-N
DeepSMILES: C=CCSS/C=C\C
Functional groups: C=CC; C/C=C\SSC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Allyl sulfur compounds
Synonymous chemical names:
(z)-form-1-propenyl-2-propenyl disulfide,, (e)-form-1-propenyl-2-propenyl disulfide,, allyl cis-1-propenyl disulfide, (z)-2-propenyl-1-propenyl-disulfide
External chemical identifiers:
CID:CID_5352907; ChEBI:CHEBI:173609; ZINC:ZINC000014679889; SureChEMBL:SCHEMBL6130004
Chemical structure download


(E)-1-Propenyl 2-propenyl disulfide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 146.28
Log P RDKit 3.09
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 6
Number of heavy atoms RDKit 8
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 4
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 4
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


(E)-1-Propenyl 2-propenyl disulfide
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.339434


(E)-1-Propenyl 2-propenyl disulfide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.57
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No