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Showing Compound 3-Methyl-1,2,4-trithiane (FDB016309)

Record Information
Version1.0
Creation date2010-04-08 22:12:21 UTC
Update date2019-11-26 03:13:01 UTC
Primary IDFDB016309
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methyl-1,2,4-trithiane
Description3-Methyl-1,2,4-trithiane belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. 3-Methyl-1,2,4-trithiane has been detected, but not quantified in, fats and oils and fruits. This could make 3-methyl-1,2,4-trithiane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methyl-1,2,4-trithiane.
CAS Number43040-01-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,2,4-Trithiane, 3-methylHMDB
3-Methyl-1,2,4-trithiacyclohexaneHMDB
FEMA 3718HMDB
1,2,4-Trithiane, 3-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP1.72ALOGPS
logP1.62ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.22 m³·mol⁻¹ChemAxon
Polarizability15.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8S3
IUPAC name3-methyl-1,2,4-trithiane
InChI IdentifierInChI=1S/C4H8S3/c1-4-5-2-3-6-7-4/h4H,2-3H2,1H3
InChI KeyUXPUEXDAOSQIQS-UHFFFAOYSA-N
Isomeric SMILESCC1SCCSS1
Average Molecular Weight152.301
Monoisotopic Molecular Weight151.978812326
Classification
Description Belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrithianes
Sub ClassNot Available
Direct ParentTrithianes
Alternative Parents
Substituents
  • Trithiane
  • 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:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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-MS3-Methyl-1,2,4-trithiane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-054o-9300000000-9aad9c1e4945da462590Spectrum
Predicted GC-MS3-Methyl-1,2,4-trithiane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-d6ecabfa7610ed855be52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-c89c14c749454563b0122016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ka-9100000000-8b78597f78c5dfac74482016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9100000000-52e2b92b1e3d507193472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pbl-9200000000-84ef694d6ae572d35a822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-22b9fa3be4445781b36e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-c6332fea97c132754d342021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9100000000-d9394c873d4e60bbc7262021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4m-9000000000-4fe025e35f122b8d59042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-4900000000-418f30d8d61f5127b0e62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9000000000-6fc5f4561be151f658e02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-8e5369ac1b8e7aba9b2f2021-09-22View Spectrum
NMRNot Available
ChemSpider ID58781
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID65290
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37290
CRC / DFC (Dictionary of Food Compounds) IDKQL98-X:KQL98-X
EAFUS ID2554
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference