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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:51 UTC
Update Date2019-07-23 06:23:25 UTC
HMDB IDHMDB0037290
Secondary Accession Numbers
  • HMDB37290
Metabolite Identification
Common Name3-Methyl-1,2,4-trithiane
Description3-Methyl-1,2,4-trithiane, also known as 1,2,4-trithiane, 3-methyl or fema 3718, 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. Outside of the human body, 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.
Structure
Data?1563863005
Synonyms
ValueSource
1,2,4-Trithiane, 3-methylHMDB
3-Methyl-1,2,4-trithiacyclohexaneHMDB
FEMA 3718HMDB
Chemical FormulaC4H8S3
Average Molecular Weight152.301
Monoisotopic Molecular Weight151.978812326
IUPAC Name3-methyl-1,2,4-trithiane
Traditional Name3-methyl-1,2,4-trithiane
CAS Registry Number43040-01-3
SMILES
CC1SCCSS1
InChI Identifier
InChI=1S/C4H8S3/c1-4-5-2-3-6-7-4/h4H,2-3H2,1H3
InChI KeyUXPUEXDAOSQIQS-UHFFFAOYSA-N
Chemical Taxonomy
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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9300000000-9aad9c1e4945da462590Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-d6ecabfa7610ed855be5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-c89c14c749454563b012Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ka-9100000000-8b78597f78c5dfac7448Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9100000000-52e2b92b1e3d50719347Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pbl-9200000000-84ef694d6ae572d35a82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-22b9fa3be4445781b36eSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016309
KNApSAcK IDNot Available
Chemspider ID58781
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65290
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .