precursor

Showing entry for ethyl-1-(ethylthio)propyl disulfide

Identification

PhytoHub ID
PHUB002434
Name
ethyl-1-(ethylthio)propyl disulfide
Systematic Name
Not Available
Synonyms
  • 1-(ethyldisulfanyl)-1-ethylsulfanylpropane
  • Ethyl 1-(ethylthio)propyl disulfide
  • Ethyl 1-(ethylthio)propyl persulfide
CAS Number
183554-18-9
Average Mass
196.39
Monoisotopic Mass
196.041414037
Chemical Formula
C7H16S3
IUPAC Name
1-(ethyldisulfanyl)-1-(ethylsulfanyl)propane
InChI Key
WWQMZZWQEKRNPT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H16S3/c1-4-7(8-5-2)10-9-6-3/h7H,4-6H2,1-3H3
SMILES
CCSSC(CC)SCC
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.79e-02 g/l
LogS (ALOGPS)
-3.46
LogP (ALOGPS)
3.97
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
6
Polar Surface Area
0.0
Refractivity
57.8945
Polarizability
22.703409393661623
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
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Red wineBeverages, Alcoholic PublicationsShow
White wineBeverages, Alcoholic 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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