precursor

Showing entry for Diallyl disulfide

Identification

PhytoHub ID
PHUB000755
Name
Diallyl disulfide
Systematic Name
Not Available
Synonyms
  • 2-propenyl disulphide
  • 3-(allyldisulfanyl)-1-propene
  • 3,3'-disulfanediylbis(prop-1-ene)
  • 3,3'-dithiobis(prop-1-ene)
  • 4,5-dithia-1,7-octadiene
  • Allyl disulfide
  • DADS
  • Diallyl disulphide
CAS Number
2179-57-9
Average Mass
146.27
Monoisotopic Mass
146.02239267
Chemical Formula
C6H10S2
IUPAC Name
3-(prop-2-en-1-yldisulfanyl)prop-1-ene
InChI Key
PFRGXCVKLLPLIP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
SMILES
C=CCSSCC=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.05e-01 g/l
LogS (ALOGPS)
-3.14
LogP (ALOGPS)
2.74
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
0.0
Refractivity
45.417
Polarizability
16.396070092553337
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Allyl sulfur compounds
Super-class
Organosulfur compounds
Sub-class
Not Available
Direct Parent Name
Allyl sulfur compounds
Alternative Parent Names
["Dialkyldisulfides", "Hydrocarbon derivatives", "Sulfenyl compounds"]
External Descriptor Annotations
["organic disulfide"]
Substituent Names
["Aliphatic acyclic compound", "Allyl sulfur compound", "Dialkyldisulfide", "Hydrocarbon derivative", "Organic disulfide", "Sulfenyl compound"]

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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