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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:45 UTC
Update Date2022-03-07 02:53:04 UTC
HMDB IDHMDB0031671
Secondary Accession Numbers
  • HMDB31671
Metabolite Identification
Common Name2,4,6-Trimethyl-1,3,5-trithiane
Description2,4,6-Trimethyl-1,3,5-trithiane, also known as thioacetaldehyde or 1,3,5-trithiane, 2,4,6-trimethyl, #1, 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. Based on a literature review very few articles have been published on 2,4,6-Trimethyl-1,3,5-trithiane.
Structure
Data?1563862154
Synonyms
ValueSource
(2alpha,4alpha,6alpha)-2,4,6-Trimethyl-1,3,5-trithianeHMDB
1,3,5-Trimethyl-2,4,6-trithianeHMDB
1,3,5-Trimethyl-S-trithianeHMDB
1,3,5-Trithiane, 2,4,6-trimethyl, #1HMDB
1,3,5-Trithiane, 2,4,6-trimethyl, #2HMDB
2,4,6-Trimethyl-S-trithianeHMDB
2,4,6-Trimethyl-S-trithiane (trithioacetaldehyde)HMDB
2E, 4E,6E-Trimethyl-1,3,5-trithianeHMDB
2E,4E,6E-Trimethyl-1,3,5-trithianeHMDB
ThioacetaldehydeHMDB
Thioacetaldehyde cyclic trimerHMDB
Thioacetaldehyde trimerHMDB
TrithioacetaldehydeHMDB
Chemical FormulaC6H12S3
Average Molecular Weight180.354
Monoisotopic Molecular Weight180.010112454
IUPAC Name2,4,6-trimethyl-1,3,5-trithiane
Traditional Namethioacetaldehyde
CAS Registry Number2765-04-0
SMILES
CC1SC(C)SC(C)S1
InChI Identifier
InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
InChI KeyXQVYLDFSPBXACS-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
  • Thioacetal
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point101 °CNot Available
Boiling Point246.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility16.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.546 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP2.56ALOGPS
logP2.39ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.74 m³·mol⁻¹ChemAxon
Polarizability19.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.20231661259
DarkChem[M-H]-131.21131661259
DeepCCS[M+H]+148.57130932474
DeepCCS[M-H]-145.5830932474
DeepCCS[M-2H]-182.42130932474
DeepCCS[M+Na]+157.81630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4,6-Trimethyl-1,3,5-trithianeCC1SC(C)SC(C)S11860.7Standard polar33892256
2,4,6-Trimethyl-1,3,5-trithianeCC1SC(C)SC(C)S11304.5Standard non polar33892256
2,4,6-Trimethyl-1,3,5-trithianeCC1SC(C)SC(C)S11353.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane GC-MS (Non-derivatized) - 70eV, Positivesplash10-06v0-9800000000-d31551556b93634e61f42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 10V, Positive-QTOFsplash10-001i-0900000000-fb74d79da7fd047211db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 20V, Positive-QTOFsplash10-01p9-9200000000-3f01efed56d1760d22992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 40V, Positive-QTOFsplash10-0006-9100000000-91412bef64559a1a91ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 10V, Negative-QTOFsplash10-0gb9-2900000000-b3af98b622e48cc514aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 20V, Negative-QTOFsplash10-0a4i-9100000000-62e5d349c3ea1f73dea52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 40V, Negative-QTOFsplash10-0a4i-9000000000-b566db3687515f5bb73c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 10V, Negative-QTOFsplash10-004i-1900000000-6cc262b30f73944f4f682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 20V, Negative-QTOFsplash10-052f-9000000000-2b43af85469b52dd02392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 40V, Negative-QTOFsplash10-0a4i-9000000000-0f1c40ce2dfc1b8dbc902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 10V, Positive-QTOFsplash10-001i-1900000000-6a3fc6b1d95c2af149652021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 20V, Positive-QTOFsplash10-0uec-5900000000-dbdf83628211ae4836042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 40V, Positive-QTOFsplash10-08fr-9000000000-be75ba92beefd61e0e992021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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
FooDB IDFDB008331
KNApSAcK IDNot Available
Chemspider ID16728
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17696
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583961
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.. .