precursor

Showing entry for Diallyl tetrasulfide

Identification

PhytoHub ID
PHUB000758
Name
Diallyl tetrasulfide
Systematic Name
Not Available
Synonyms
  • DATTS
  • Diallyl tetrasulphide
CAS Number
Not Available
Average Mass
210.39
Monoisotopic Mass
209.966535018
Chemical Formula
C6H10S4
IUPAC Name
bis(prop-2-en-1-yl)tetrasulfane
InChI Key
RMKCQUWJDRTEHE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2
SMILES
C=CCSSSSCC=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.61e-02 g/l
LogS (ALOGPS)
-3.50
LogP (ALOGPS)
2.60
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
7
Polar Surface Area
0.0
Refractivity
56.9286
Polarizability
21.56525978825743
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

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
["Hydrocarbon derivatives", "Sulfenyl compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic acyclic compound", "Allyl sulfur compound", "Hydrocarbon derivative", "Sulfenyl compound"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-f84aaf8493d9cbb5cf8b2017-07-27View 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, Positivesplash10-03di-5490000000-c027daf3efac29cdbbfa2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9610000000-61fa2d25be887bd81cf72016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-435255ae970f43b097e12016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5890000000-d5ff6a742a873f36b4ed2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9510000000-da7495c0a50691283d492016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fsu-9700000000-ef81d51bf6ab7316cba42016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gvt-9800000000-f00d869e8582923da4192021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-fe927f3262b47bd938922021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ta-9000000000-29daaaf3166f8605485c2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-6900000000-1be467cdc57c54f4b9532021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-c015770e10927df0d0a42021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-9100000000-293a186bf29e4ad5ff442021-09-23View 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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