precursor

Showing entry for Dimethyl trisulfide

Identification

PhytoHub ID
PHUB000759
Name
Dimethyl trisulfide
Systematic Name
Not Available
Synonyms
  • 2,3,4-Trithiapentane
  • Methyl trisulfide
CAS Number
Not Available
Average Mass
126.25
Monoisotopic Mass
125.963163715
Chemical Formula
C2H6S3
IUPAC Name
dimethyltrisulfane
InChI Key
YWHLKYXPLRWGSE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3
SMILES
CSSSC
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.20e+00 g/l
LogS (ALOGPS)
-1.76
LogP (ALOGPS)
1.26
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
0.0
Refractivity
32.903
Polarizability
12.464733689804554
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
["Hydrocarbon derivatives", "Sulfenyl compounds"]
External Descriptor Annotations
["organic trisulfide"]
Substituent Names
["Aliphatic acyclic compound", "Hydrocarbon derivative", "Organic trisulfide", "Sulfenyl compound"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP000914MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-8900000000-51e17f5b584d2fdfd1912017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-8900000000-51e17f5b584d2fdfd1912018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9300000000-037f42abb3957558d4e72016-09-22View 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-0900000000-61231e5b160f22dd1c562016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-9800000000-eb790025dc00755388c62016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-f4c5d73c87f08fa91de02016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-5e8315171f233d541f392016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0096-9400000000-793416ef4f3539a799062016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-48ed295af11468ac4ccb2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9400000000-e613f769a7029426976e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-387982f94fea0aab542b2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-c6b3a8b5e85e7e221ef62021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-46805203bee4610642252021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-9000000000-40243fb3cada14f287f82021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-1d58e6810a052e42af362021-09-23View 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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