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 is possibly neutral. 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.
CAS Number43040-01-3
Structure
Thumb
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 - Experimental
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9300000000-9aad9c1e4945da462590JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-d6ecabfa7610ed855be5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-c89c14c749454563b012JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ka-9100000000-8b78597f78c5dfac7448JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9100000000-52e2b92b1e3d50719347JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pbl-9200000000-84ef694d6ae572d35a82JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-22b9fa3be4445781b36eJSpectraViewer
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