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 Online Resources

Record IDSourceDescriptionView
JP009136MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4339fab2bebf0f0edead2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4339fab2bebf0f0edead2018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-3c9e908cce8cd1e879b12017-07-27View 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, Positivesplash10-0002-3900000000-9c371e3186390c01f0012016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9400000000-b59d5745fd0de15330c42016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9000000000-19b665839042f6ee1fe92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-8ce4d0f7b3fe00f0be042016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9100000000-b1cb4486db4015ba60512016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fdx-9200000000-c21f3e04b48075ba35b82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9200000000-405bb2d5265314dcf9402021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-f1b1fa16e4f4df7e897a2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02mi-9000000000-3ad51ebb7ed9cc9fe39b2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-5900000000-ad48a60217abba68e11d2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9100000000-cae86b0a41c4ddeda9f32021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9000000000-8f43dc3308ac3b6182452021-09-24View 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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