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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-dbd693c16190f794629e2017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4900000000-d79fee8148d306b41d202016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9300000000-ec53892ad49b35ea6d5f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ac681e68681002c545e72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-fb56ca85aaa80f27a46d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-9500000000-093de357f96e5877205f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fe0-9400000000-dbf70002cb676148331d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-9800000000-a653cb204060da85c10d2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-75d061bdc54bfc6e51302021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01vx-9000000000-cb19615925c1ca202fcd2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0nt9-7900000000-42392bca759dbf7634042021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-9000000000-f15a9d40d1201dfed0ab2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9100000000-038f03fd7110591edb432021-09-24View Spectrum

Food Sources

NameGroup
GarlicVegetables, Onion-family PublicationsShow
OnionVegetables, Onion-family PublicationsShow

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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