precursor

Showing entry for Methyl allyl disulfide

Identification

PhytoHub ID
PHUB000761
Name
Methyl allyl disulfide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
120.23
Monoisotopic Mass
120.006742606
Chemical Formula
C4H8S2
IUPAC Name
3-(methyldisulfanyl)prop-1-ene
InChI Key
XNZOTQPMYMCTBZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
SMILES
CSSCC=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.62e-01 g/l
LogS (ALOGPS)
-2.26
LogP (ALOGPS)
1.82
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
0.0
Refractivity
36.2821
Polarizability
13.142469096636114
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
JP000913MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9400000000-b22656c2fc50d291c4332017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9400000000-b22656c2fc50d291c4332018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-3fa975297f7692e3fe542017-07-27View 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, Positivesplash10-00di-2900000000-e03c0f5ea97b029207c02016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9100000000-abe867e9c4013484ac4e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-e7405b22a930dc4a3b782016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-7900000000-a33d414c2259e6db34362016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dm-9000000000-d315cbc5a8b4f1c41d662016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-d7971f432840cb9b5c5d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004m-9000000000-ef96b828ac069c1341a62021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-b8ccb9f6306766cb8e142021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-1d58e6810a052e42af362021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00b9-9000000000-9af83ce6d3c6853ffc902021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-9000000000-06ae20f4fc773ea950012021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000g-9000000000-78aa2b9636ad8c22c8062021-09-25View Spectrum

Food Sources

NameGroup
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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