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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:46:45 UTC
Update Date2019-07-23 06:31:51 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 is a flavouring ingredient.
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
DescriptionThis compound belongs to the class of organic compounds known as dithioketals. These 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

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point21.8 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP4.47ALOGPS
logP3.05ChemAxon
logS-4.1ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6690000000-549bce7c93cb09d5e0d3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-1bc2300bd57a7c240f8eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-2950000000-304c7ca9bfe07ac3168cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9630000000-ef28d9a445b8717c20bbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-1900000000-7a743ae80631852b1efbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9120000000-19c56f8ca3cb0846f010JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9100000000-ce879d0837043f3812f2JSpectraViewer | MoNA
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
FoodDB IDFDB019958
KNApSAcK IDNot Available
Chemspider ID12678
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13233
PDB IDNot Available
ChEBI 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.. .