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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:25:22 UTC
Update Date2022-03-07 02:53:49 UTC
HMDB IDHMDB0033670
Secondary Accession Numbers
  • HMDB33670
Metabolite Identification
Common Name1,4-Dithiane-2,5-diol
Description1,4-Dithiane-2,5-diol 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. 1,4-Dithiane-2,5-diol is a bread, broth, and egg tasting compound. Based on a literature review very few articles have been published on 1,4-Dithiane-2,5-diol.
Structure
Data?1563862442
Synonyms
ValueSource
2,5-Dihydroxy-1,4-dithianeHMDB
2,5-Dimethyl-1,4-dithianeHMDB
DithianHMDB
FEMA 3826HMDB
Mercaptoacetaldehyde dimerHMDB
P-Dithiane-2,5-diolHMDB
Chemical FormulaC4H8O2S2
Average Molecular Weight152.235
Monoisotopic Molecular Weight151.99657088
IUPAC Name1,4-dithiane-2,5-diol
Traditional Name1,4-dithiane-2,5-diol
CAS Registry Number40018-26-6
SMILES
OC1CSC(O)CS1
InChI Identifier
InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
InChI KeyYUIOPHXTILULQC-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point130.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point360.87 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP0.020 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility79.1 g/LALOGPS
logP-0.74ALOGPS
logP-0.38ChemAxon
logS-0.28ALOGPS
pKa (Strongest Acidic)13.38ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.01 m³·mol⁻¹ChemAxon
Polarizability14.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+130.8131661259
DarkChem[M-H]-124.30431661259
DeepCCS[M+H]+132.41930932474
DeepCCS[M-H]-130.4130932474
DeepCCS[M-2H]-165.89830932474
DeepCCS[M+Na]+140.29530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4-Dithiane-2,5-diolOC1CSC(O)CS12710.4Standard polar33892256
1,4-Dithiane-2,5-diolOC1CSC(O)CS11370.0Standard non polar33892256
1,4-Dithiane-2,5-diolOC1CSC(O)CS11308.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,4-Dithiane-2,5-diol,1TMS,isomer #1C[Si](C)(C)OC1CSC(O)CS11488.3Semi standard non polar33892256
1,4-Dithiane-2,5-diol,2TMS,isomer #1C[Si](C)(C)OC1CSC(O[Si](C)(C)C)CS11563.4Semi standard non polar33892256
1,4-Dithiane-2,5-diol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CSC(O)CS11743.4Semi standard non polar33892256
1,4-Dithiane-2,5-diol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CSC(O[Si](C)(C)C(C)(C)C)CS12012.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dithiane-2,5-diol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-9200000000-c435c53fffee5e9e24822017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dithiane-2,5-diol GC-MS (2 TMS) - 70eV, Positivesplash10-00ea-9520000000-156db8969364dd2810512017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dithiane-2,5-diol 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 - 1,4-Dithiane-2,5-diol 10V, Positive-QTOFsplash10-0udi-1900000000-1513036d1bff8935e0cd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 20V, Positive-QTOFsplash10-00di-3900000000-01c1df35c109b98b59812016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 40V, Positive-QTOFsplash10-03fr-9100000000-4ff4ca522edabb33c8d02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 10V, Negative-QTOFsplash10-0udi-3900000000-d999be7b1b6d7caf39e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 20V, Negative-QTOFsplash10-00fu-9000000000-67abc03077b0a118eeb72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 40V, Negative-QTOFsplash10-00di-9000000000-f7addb7d24d18fa1ecf12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 10V, Positive-QTOFsplash10-0f89-0900000000-a5cec996c9d1c21b2e472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 20V, Positive-QTOFsplash10-06ur-7900000000-b30ed748c9764c2f1b3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 40V, Positive-QTOFsplash10-0007-9100000000-47c5992fbc6e2f0a0d6e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 10V, Negative-QTOFsplash10-0uk9-3900000000-776ceea564141234e5032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 20V, Negative-QTOFsplash10-0596-9400000000-1b4703fc1660a45002262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 40V, Negative-QTOFsplash10-05fs-9300000000-e83f5165556e4ea7b8852021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB011773
KNApSAcK IDNot Available
Chemspider ID88793
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound98330
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1107381
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.. .