precursor

Showing entry for Diallyl trisulfide

Identification

PhytoHub ID
PHUB000757
Name
Diallyl trisulfide
Systematic Name
Not Available
Synonyms
  • 4,5,6-Trithia-1,8-nonadiene
  • Allitridin
  • allyl trisulfide
  • DATS
  • di-2-propenyl trisulfide
  • Diallyl trisulphide
  • diallyltrisulfane
CAS Number
2050-87-5
Average Mass
178.33
Monoisotopic Mass
177.994463844
Chemical Formula
C6H10S3
IUPAC Name
bis(prop-2-en-1-yl)trisulfane
InChI Key
UBAXRAHSPKWNCX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
SMILES
C=CCSSSCC=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.81e-02 g/l
LogS (ALOGPS)
-3.36
LogP (ALOGPS)
2.74
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
6
Polar Surface Area
0.0
Refractivity
51.17280000000001
Polarizability
18.956486619039794
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
Organic trisulfides
Super-class
Organosulfur compounds
Sub-class
Not Available
Direct Parent Name
Organic trisulfides
Alternative Parent Names
["Allyl sulfur compounds", "Hydrocarbon derivatives", "Sulfenyl compounds"]
External Descriptor Annotations
["organic trisulfide"]
Substituent Names
["Aliphatic acyclic compound", "Allyl sulfur compound", "Hydrocarbon derivative", "Organic trisulfide", "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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