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Showing Compound 3,5-Dimethyl-1,2,4-trithiolane (FDB008043)

Record Information
Version1.0
Creation date2010-04-08 22:07:53 UTC
Update date2019-11-26 03:01:56 UTC
Primary IDFDB008043
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,5-Dimethyl-1,2,4-trithiolane
Description3,5-Dimethyl-1,2,4-trithiolane belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms. 3,5-Dimethyl-1,2,4-trithiolane is a beefy, meaty, and sulfurous tasting compound. 3,5-Dimethyl-1,2,4-trithiolane has been detected, but not quantified in, a few different foods, such as crustaceans, nuts, and potatos (Solanum tuberosum). This could make 3,5-dimethyl-1,2,4-trithiolane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5-Dimethyl-1,2,4-trithiolane.
CAS Number23654-92-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,5-Dimethyl-1,3,4-trithiolaneHMDB
3,5-Dimethyl-1,2,-trithiolane, isomer 1HMDB
3,5-Dimethyl-1,2,-trithiolane, isomer 2HMDB
3,5-Dimethyl-1,2,4-trithiolanHMDB
3,5-Dimethyl-1,2,4-trithiolane, aHMDB
3,5-Dimethyl-1,2,4-trithiolane, bHMDB
FEMA 3541HMDB
1,2,4-Trithiolane, 3,5-dimethyl-biospider
3,5-dimethyl-1,2,-trithiolane, isomer 1biospider
3,5-dimethyl-1,2,-trithiolane, isomer 2biospider
3,5-dimethyl-1,2,4-trithiolane, Abiospider
3,5-dimethyl-1,2,4-trithiolane, Bbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP1.97ALOGPS
logP2.03ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.78 m³·mol⁻¹ChemAxon
Polarizability15.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8S3
IUPAC name3,5-dimethyl-1,2,4-trithiolane
InChI IdentifierInChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3
InChI KeyHFRUNLRFNNTTPQ-UHFFFAOYSA-N
Isomeric SMILESCC1SSC(C)S1
Average Molecular Weight152.301
Monoisotopic Molecular Weight151.978812326
Classification
Description Belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrithiolanes
Sub ClassNot Available
Direct ParentTrithiolanes
Alternative Parents
Substituents
  • Trithiolane
  • Organic disulfide
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 31.54%; H 5.29%; S 63.16%DFC
Melting PointNot Available
Boiling PointBp17 77-78°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
EI-MSMass Spectrum (Electron Ionization)splash10-0bt9-9100000000-038870a1f5b79f59f6a42015-03-01View Spectrum
Predicted GC-MS3,5-Dimethyl-1,2,4-trithiolane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0m06-9300000000-33874aad4082c07205e1Spectrum
Predicted GC-MS3,5-Dimethyl-1,2,4-trithiolane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,5-Dimethyl-1,2,4-trithiolane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-a0e01e1f9476fa8f3f912016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-9800000000-c4272f7c961d378c70e82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-e5d1dabc4a3bf63090da2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-9100000000-3ac67136db5cc05814e42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-9000000000-067e3775973bd3503a7c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-3976d9889093874739ff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-cdac61893f1a833aca4f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ikc-9600000000-62256d03b37f93511df72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r6-9000000000-414b564b65596e977b212021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-2d989cc8ce168f5e96af2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-0a1834f0b17a71327c1e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9700000000-1ae37a1259bfd897dda72021-09-22View Spectrum
NMR
TypeDescriptionView
ChemSpider ID29707
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID32033
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31470
CRC / DFC (Dictionary of Food Compounds) IDDBC03-Y:DBC03-Y
EAFUS ID1042
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1008161
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
beefy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  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