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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:17:33 UTC
Update Date2022-03-07 02:53:46 UTC
HMDB IDHMDB0033556
Secondary Accession Numbers
  • HMDB33556
Metabolite Identification
Common Name2,5-Dimethyl-1,4-dithiane-2,5-diol
Description2,5-Dimethyl-1,4-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. 2,5-Dimethyl-1,4-dithiane-2,5-diol is a bouillon, chicken, and lamb tasting compound. Based on a literature review very few articles have been published on 2,5-Dimethyl-1,4-dithiane-2,5-diol.
Structure
Data?1563862424
Synonyms
ValueSource
2,5-Dihydroxy-2,5-dimethyl-1,4-dithianeHMDB
2,5-Dimethyl-2, 5-dihydroxy-1,4-dithianeHMDB
2,5-Dimethyl-2,5-dihydroxy-1,4-dithianeHMDB
2,5-Dimethyl-2,5-dihydroxy-P-dithianeHMDB
2,5-Dimethyl-P-dithiane-2,5-diolHMDB
2-MercaptopropanoneHMDB
FEMA 3450HMDB
Chemical FormulaC6H12O2S2
Average Molecular Weight180.288
Monoisotopic Molecular Weight180.027871008
IUPAC Name2,5-dimethyl-1,4-dithiane-2,5-diol
Traditional Name2,5-dimethyl-1,4-dithiane-2,5-diol
CAS Registry Number55704-78-4
SMILES
CC1(O)CSC(C)(O)CS1
InChI Identifier
InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3
InChI KeyNHKIYYMFGJBOTK-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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point81.00 to 83.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point326.00 to 327.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP0.781 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility18.5 g/LALOGPS
logP0.02ALOGPS
logP0.27ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)13.21ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.87 m³·mol⁻¹ChemAxon
Polarizability18.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.71231661259
DarkChem[M-H]-133.85531661259
DeepCCS[M+H]+139.54330932474
DeepCCS[M-H]-137.21330932474
DeepCCS[M-2H]-173.04230932474
DeepCCS[M+Na]+148.14330932474
AllCCS[M+H]+135.432859911
AllCCS[M+H-H2O]+131.432859911
AllCCS[M+NH4]+139.132859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-138.432859911
AllCCS[M+Na-2H]-140.432859911
AllCCS[M+HCOO]-142.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dimethyl-1,4-dithiane-2,5-diolCC1(O)CSC(C)(O)CS12404.4Standard polar33892256
2,5-Dimethyl-1,4-dithiane-2,5-diolCC1(O)CSC(C)(O)CS11375.1Standard non polar33892256
2,5-Dimethyl-1,4-dithiane-2,5-diolCC1(O)CSC(C)(O)CS11405.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Dimethyl-1,4-dithiane-2,5-diol,1TMS,isomer #1CC1(O)CSC(C)(O[Si](C)(C)C)CS11507.0Semi standard non polar33892256
2,5-Dimethyl-1,4-dithiane-2,5-diol,2TMS,isomer #1CC1(O[Si](C)(C)C)CSC(C)(O[Si](C)(C)C)CS11611.6Semi standard non polar33892256
2,5-Dimethyl-1,4-dithiane-2,5-diol,1TBDMS,isomer #1CC1(O)CSC(C)(O[Si](C)(C)C(C)(C)C)CS11780.6Semi standard non polar33892256
2,5-Dimethyl-1,4-dithiane-2,5-diol,2TBDMS,isomer #1CC1(O[Si](C)(C)C(C)(C)C)CSC(C)(O[Si](C)(C)C(C)(C)C)CS12086.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-1,4-dithiane-2,5-diol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9400000000-b87f4da582a7c9fdca272017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-1,4-dithiane-2,5-diol GC-MS (2 TMS) - 70eV, Positivesplash10-08mr-9824000000-dfc0b9b751ceea8fd2202017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-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 - 2,5-Dimethyl-1,4-dithiane-2,5-diol 10V, Positive-QTOFsplash10-001i-0900000000-dbfa5225b7f6c383686a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-1,4-dithiane-2,5-diol 20V, Positive-QTOFsplash10-0019-2900000000-dfd780264593e557ff9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-1,4-dithiane-2,5-diol 40V, Positive-QTOFsplash10-014m-5900000000-42e9680bac395304de262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-1,4-dithiane-2,5-diol 10V, Negative-QTOFsplash10-004i-1900000000-1f8727221c53c30a72a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-1,4-dithiane-2,5-diol 20V, Negative-QTOFsplash10-052u-9000000000-e49016f48fded9a21d802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-1,4-dithiane-2,5-diol 40V, Negative-QTOFsplash10-000i-9100000000-f9c63cfd1761de62624c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-1,4-dithiane-2,5-diol 10V, Negative-QTOFsplash10-004i-0900000000-a273145fb8de7c0a73082021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-1,4-dithiane-2,5-diol 20V, Negative-QTOFsplash10-00fr-3900000000-8897c4986d373ed915772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-1,4-dithiane-2,5-diol 40V, Negative-QTOFsplash10-01ti-2900000000-afeb82d395b833cd175a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-1,4-dithiane-2,5-diol 10V, Positive-QTOFsplash10-03e9-0900000000-78dddcfaa847522d2a7e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-1,4-dithiane-2,5-diol 20V, Positive-QTOFsplash10-0fk9-2900000000-1e10281383704b8a8a922021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-1,4-dithiane-2,5-diol 40V, Positive-QTOFsplash10-002e-9000000000-0060bd527b74f7b0e1e82021-09-24Wishart 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 IDFDB011622
KNApSAcK IDNot Available
Chemspider ID55941
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62105
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036231
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.. .