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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:25 UTC
Update Date2021-10-13 06:24:24 UTC
HMDB IDHMDB0032547
Secondary Accession Numbers
  • HMDB32547
Metabolite Identification
Common Name2,4,6-Trithiaheptane
Description2,4,6-Trithiaheptane, also known as tris(methylthio)methane or trithiomethoxymethane, belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2. Based on a literature review very few articles have been published on 2,4,6-Trithiaheptane.
Structure
Data?1563862274
Synonyms
ValueSource
Methyl orthotrithioformateHMDB
Orthoformic acid, trithio-, trimethyl esterHMDB
Trimethyl trithioorthoformateHMDB
Tris(methylthio)-methaneHMDB
Tris(methylthio)methaneHMDB
TrithiomethoxymethaneHMDB
(Methylsulphanyl)({[(methylsulphanyl)methyl]sulphanyl})methaneHMDB
Chemical FormulaC4H10S3
Average Molecular Weight154.317
Monoisotopic Molecular Weight153.99446239
IUPAC Name(methylsulfanyl)({[(methylsulfanyl)methyl]sulfanyl})methane
Traditional Name(methylsulfanyl)({[(methylsulfanyl)methyl]sulfanyl})methane
CAS Registry Number6540-86-9
SMILES
CSCSCSC
InChI Identifier
InChI=1S/C4H10S3/c1-5-3-7-4-6-2/h3-4H2,1-2H3
InChI KeyPQFOEUXAUYRCAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioacetals
Alternative Parents
Substituents
  • Thioacetal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point255.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility374.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.679 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP10(1.68) g/LALOGPS
logP10(2.41) g/LChemAxon
logS10(-2.5) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.12 m³·mol⁻¹ChemAxon
Polarizability18.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.96931661259
DarkChem[M-H]-124.88531661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trithiaheptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dm-9300000000-68f0e0973f94df4d391d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trithiaheptane 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-Trithiaheptane 10V, Positive-QTOFsplash10-0a4i-0900000000-c3e3c8ea43f1633795a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 20V, Positive-QTOFsplash10-0006-9300000000-73e3f3e6b018170c19252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 40V, Positive-QTOFsplash10-000g-9300000000-6db86b0b1d0d9319be492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 10V, Negative-QTOFsplash10-0zfr-2900000000-8498d79aed46ab67c40f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 20V, Negative-QTOFsplash10-0udl-3900000000-b0b666cca7683bb9c1832016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 40V, Negative-QTOFsplash10-0006-9300000000-c8900c263d585d0c75ed2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 10V, Positive-QTOFsplash10-0006-9200000000-33d0a7b948a8fd32f4522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 20V, Positive-QTOFsplash10-01ox-9000000000-0d1935cbb4df481bd37f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 40V, Positive-QTOFsplash10-01ot-9000000000-65789da3183b55a19a602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 10V, Negative-QTOFsplash10-0f6y-9300000000-9d240cfc1e7f01d7e8ea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 20V, Negative-QTOFsplash10-004i-9000000000-8137fa596dc94a01a2932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 40V, Negative-QTOFsplash10-004i-9000000000-9da4022f203d5f1e46f12021-09-22Wishart LabView Spectrum
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
FooDB IDFDB010424
KNApSAcK IDC00054432
Chemspider ID354411
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound399848
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1454701
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .