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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:33 UTC
Update Date2019-07-23 06:08:50 UTC
HMDB IDHMDB0031474
Secondary Accession Numbers
  • HMDB31474
Metabolite Identification
Common Name1,4-Dithiane
Description1,4-Dithiane, also known as p-dithiane or fema 3831, belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres. A dithiane that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms. 1,4-Dithiane is possibly neutral. 1,4-Dithiane is a fishy, garlic, and onion tasting compound. Outside of the human body, 1,4-Dithiane has been detected, but not quantified in, garden tomato. This could make 1,4-dithiane a potential biomarker for the consumption of these foods.
Structure
Data?1563862130
Synonyms
ValueSource
1,4-DithiacyclohexaneChEBI
1,4-DithianChEBI
Diethylene disulfideChEBI
p-DithianeChEBI
Para-dithianeChEBI
Tetrahydro-1,4-dithiinChEBI
Diethylene disulphideGenerator
FEMA 3831HMDB
p-DithaneHMDB
p-Dithiane, 8ciHMDB
Tetrahydro-p-dithiinHMDB
Chemical FormulaC4H8S2
Average Molecular Weight120.236
Monoisotopic Molecular Weight120.006741636
IUPAC Name1,4-dithiane
Traditional Name1,4-dithiane
CAS Registry Number505-29-3
SMILES
C1CSCCS1
InChI Identifier
InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
InChI KeyLOZWAPSEEHRYPG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDithianes
Sub ClassNot Available
Direct ParentDithianes
Alternative Parents
Substituents
  • 1,4-dithiane
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point112 - 113 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3 mg/mL at 25 °CNot Available
LogP0.77Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.11 g/LALOGPS
logP1.58ALOGPS
logP1.07ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.66 m³·mol⁻¹ChemAxon
Polarizability12.72 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, Positivesplash10-024i-9300000000-afe762657ad82266011cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-0ce731fe6810007b4f15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-9300000000-3fba6cbe60c31cf3bf46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-076v-9000000000-4d1c0ee7aad402cf59a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-9000000000-c28865dfc1d0d9da7313Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-43ad8e9531b71aa9c65aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-fec022fdefd7d660643fSpectrum
MSMass Spectrum (Electron Ionization)splash10-03ka-9300000000-0978d614df57b538ee56Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDFDB008047
KNApSAcK IDNot Available
Chemspider ID10020
KEGG Compound IDC01871
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10452
PDB IDNot Available
ChEBI ID540
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.. .