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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:17:33 UTC
Update Date2019-07-23 06:13:44 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 is a flavouring ingredient.
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
DescriptionThis compound belongs to the class of organic compounds known as dithianes. These 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
  • Thioether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
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, Positivesplash10-000f-9400000000-b87f4da582a7c9fdca27JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-08mr-9824000000-dfc0b9b751ceea8fd220JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-dbfa5225b7f6c383686aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-2900000000-dfd780264593e557ff9bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014m-5900000000-42e9680bac395304de26JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-1f8727221c53c30a72a9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052u-9000000000-e49016f48fded9a21d80JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9100000000-f9c63cfd1761de62624cJSpectraViewer | MoNA
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
FoodDB 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
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.. .