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

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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