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Showing Compound Di-2-propenyl tetrasulfide (FDB011214)

Record Information
Version1.0
Creation date2010-04-08 22:09:31 UTC
Update date2019-11-26 03:04:41 UTC
Primary IDFDB011214
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDi-2-propenyl tetrasulfide
DescriptionDi-2-propenyl tetrasulfide, also known as dially tetrasulfide or 4,5,6,7-tetrathia-1,9-decadiene, belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Di-2-propenyl tetrasulfide is possibly neutral. Di-2-propenyl tetrasulfide is a strong, garlic, and onion tasting compound. Di-2-propenyl tetrasulfide has been detected, but not quantified in, a few different foods, such as garlics, onion-family vegetables, and soft-necked garlics. This could make di-2-propenyl tetrasulfide a potential biomarker for the consumption of these foods.
CAS Number2444-49-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Di-2-propenyl tetrasulphideGenerator
1,4-DiallyltetrasulfaneHMDB
4,5,6,7-Tetrathia-1,9-decadieneHMDB
Allyl tetrasulfide, 8ciHMDB
DATSHMDB
Dially tetrasulfideHMDB
Diallyl tetrasulfideHMDB
Diallyl tetrasulphideHMDB
Tetrasulfide, di-2-propenylHMDB
Bis(prop-2-en-1-yl)tetrasulphaneGenerator
DiallyltetrasulfideMeSH
Allyl tetrasulfide, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.066 g/LALOGPS
logP2.6ALOGPS
logP3.95ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.93 m³·mol⁻¹ChemAxon
Polarizability21.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H10S4
IUPAC namebis(prop-2-en-1-yl)tetrasulfane
InChI IdentifierInChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyRMKCQUWJDRTEHE-UHFFFAOYSA-N
Isomeric SMILESC=CCSSSSCC=C
Average Molecular Weight210.404
Monoisotopic Molecular Weight209.96653308
Classification
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 34.25%; H 4.79%; S 60.96%DFC
Melting PointNot Available
Boiling PointBp16 122°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDi-2-propenyl tetrasulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-f84aaf8493d9cbb5cf8bSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5490000000-c027daf3efac29cdbbfaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9610000000-61fa2d25be887bd81cf7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-435255ae970f43b097e1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5890000000-d5ff6a742a873f36b4edSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9510000000-da7495c0a50691283d49Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fsu-9700000000-ef81d51bf6ab7316cba4Spectrum
NMRNot Available
ChemSpider ID68077
ChEMBL IDCHEMBL1947232
KEGG Compound IDNot Available
Pubchem Compound ID75552
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33202
CRC / DFC (Dictionary of Food Compounds) IDGFK72-P:GFK72-P
EAFUS IDNot Available
Dr. Duke IDDIALLYL-TETRASULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1582941
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti bacterial33282 A substance that kills or slows the growth of bacteria.DUKE
antioxidant22586 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.DUKE
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
anti staphylococcic33282 A substance that kills or slows the growth of bacteria.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
strong
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).