precursor

Showing entry for Diallyl sulfide

Identification

PhytoHub ID
PHUB000756
Name
Diallyl sulfide
Systematic Name
Not Available
Synonyms
  • Allyl sulfide
  • DAS
  • Diallyl monosulphide
  • Thioallyl ether
CAS Number
Not Available
Average Mass
114.21
Monoisotopic Mass
114.050321496
Chemical Formula
C6H10S
IUPAC Name
3-(prop-2-en-1-ylsulfanyl)prop-1-ene
InChI Key
UBJVUCKUDDKUJF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
SMILES
C=CCSCC=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.64e-01 g/l
LogS (ALOGPS)
-2.64
LogP (ALOGPS)
2.12
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
0.0
Refractivity
37.3155
Polarizability
13.616672247027505
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
["Dialkylthioethers", "Hydrocarbon derivatives", "Sulfenyl compounds"]
External Descriptor Annotations
["organic sulfide"]
Substituent Names
["Aliphatic acyclic compound", "Allyl sulfur compound", "Dialkylthioether", "Hydrocarbon derivative", "Sulfenyl compound", "Thioether"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP009125MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0075-9000000000-0769cf2b720f4b1d30292017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0075-9000000000-0769cf2b720f4b1d30292018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-8c911a80cbc033714aff2017-07-27View 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, Positivesplash10-014i-8900000000-ef1593bb56a98fb010782016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fu-9000000000-7775bfdd85ea6b8c5ee12016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-2206bdb80fdbe2331f4b2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-8900000000-02638999a0813e3edbb72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9100000000-9e3604136110408b2e142016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0080-9000000000-f9b868c7f520945fbc312016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-6ba7b0193ed0d1ba63402021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-9000000000-f6fcfbd60a55c5152b992021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-62a850717e93ab9205fa2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-2dcaa57e558166f179422021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-08cbb9201e9344110d3d2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-73a0f75c42962c1698852021-09-22View Spectrum

Food Sources

NameGroup
GarlicVegetables, 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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