Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:46:45 UTC
Update Date2021-10-13 08:25:39 UTC
HMDB IDHMDB0040243
Secondary Accession Numbers
  • HMDB40243
Metabolite Identification
Common Name2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane
Description2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl. 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane is a blackberry, burnt, and earthy tasting compound. Based on a literature review very few articles have been published on 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane.
Structure
Data?1563863511
Synonyms
ValueSource
2,2,4,4,6,6-Hexamethyl-S-trithianeHMDB
2,2,4,4,6,6-Hexamethyl-S-trithiane (trithioacetone)HMDB
FEMA 3475HMDB
Hexamethyl-1,3,5-trithianeHMDB
Hexamethyl-S-trithianeHMDB
TrithioacetoneHMDB
Chemical FormulaC9H18S3
Average Molecular Weight222.434
Monoisotopic Molecular Weight222.057062646
IUPAC Namehexamethyl-1,3,5-trithiane
Traditional Namehexamethyl-1,3,5-trithiane
CAS Registry Number828-26-2
SMILES
CC1(C)SC(C)(C)SC(C)(C)S1
InChI Identifier
InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3
InChI KeyNBNWHQAWKFYFKI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioketals
Alternative Parents
Substituents
  • Dithioketal
  • Trithiane
  • Organoheterocyclic compound
  • 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 Point21.8 °CNot Available
Boiling Point105.00 to 107.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility0.011 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.687 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP10(4.47) g/LALOGPS
logP10(3.05) g/LChemAxon
logS10(-4.1) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.67 m³·mol⁻¹ChemAxon
Polarizability25.11 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]+149.3531661259
DarkChem[M-H]-144.65631661259
DeepCCS[M+H]+161.71930932474
DeepCCS[M-H]-158.74630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2,4,4,6,6-Hexamethyl-1,3,5-trithianeCC1(C)SC(C)(C)SC(C)(C)S11824.7Standard polar33892256
2,2,4,4,6,6-Hexamethyl-1,3,5-trithianeCC1(C)SC(C)(C)SC(C)(C)S11422.5Standard non polar33892256
2,2,4,4,6,6-Hexamethyl-1,3,5-trithianeCC1(C)SC(C)(C)SC(C)(C)S11391.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6690000000-549bce7c93cb09d5e0d32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,4,4,6,6-Hexamethyl-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 - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 10V, Positive-QTOFsplash10-00di-0090000000-1bc2300bd57a7c240f8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 20V, Positive-QTOFsplash10-01b9-2950000000-304c7ca9bfe07ac3168c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 40V, Positive-QTOFsplash10-0a6r-9630000000-ef28d9a445b8717c20bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 10V, Negative-QTOFsplash10-000t-1900000000-7a743ae80631852b1efb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 20V, Negative-QTOFsplash10-00di-9120000000-19c56f8ca3cb0846f0102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 40V, Negative-QTOFsplash10-00di-9100000000-ce879d0837043f3812f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 10V, Negative-QTOFsplash10-00di-0090000000-93d04dbb86baefb902322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 20V, Negative-QTOFsplash10-00di-2090000000-79e216838c02c9919a1c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 40V, Negative-QTOFsplash10-00di-3090000000-f188feecafa602197ee62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 10V, Positive-QTOFsplash10-00di-0390000000-11b3e314681253cd649e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 20V, Positive-QTOFsplash10-0a6r-5920000000-0c94514270a840adc4ed2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 40V, Positive-QTOFsplash10-00bc-9100000000-1777dbd129d57b81f7622021-09-23Wishart 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 IDFDB019958
KNApSAcK IDNot Available
Chemspider ID12678
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrithioacetone
METLIN IDNot Available
PubChem Compound13233
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036401
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.. .