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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:39 UTC
Update Date2021-09-14 15:38:59 UTC
HMDB IDHMDB0032237
Secondary Accession Numbers
  • HMDB32237
Metabolite Identification
Common Name2,5-Dimethyl-3-mercaptotetrahydrofuran
Description2,5-Dimethyl-3-mercaptotetrahydrofuran belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Based on a literature review very few articles have been published on 2,5-Dimethyl-3-mercaptotetrahydrofuran.
Structure
Data?1563862236
SynonymsNot Available
Chemical FormulaC6H12OS
Average Molecular Weight132.224
Monoisotopic Molecular Weight132.060885696
IUPAC Name2,5-dimethyloxolane-3-thiol
Traditional Name2,5-dimethyloxolane-3-thiol
CAS Registry Number26486-21-5
SMILES
CC1CC(S)C(C)O1
InChI Identifier
InChI=1S/C6H12OS/c1-4-3-6(8)5(2)7-4/h4-6,8H,3H2,1-2H3
InChI KeyWBELUTNLJPCIHS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.3 g/LALOGPS
logP10(1.69) g/LALOGPS
logP10(1.29) g/LChemAxon
logS10(-2) g/LALOGPS
pKa (Strongest Acidic)9.79ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.86 m³·mol⁻¹ChemAxon
Polarizability14.99 ųChemAxon
Number of Rings1ChemAxon
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]+128.60631661259
DarkChem[M-H]-123.75631661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-3-mercaptotetrahydrofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-e6aff1d674f1414a96d62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-3-mercaptotetrahydrofuran 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-3-mercaptotetrahydrofuran 10V, Positive-QTOFsplash10-001i-7900000000-f883679762065dde52682016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-mercaptotetrahydrofuran 20V, Positive-QTOFsplash10-0019-9400000000-423d7e42e8b975ad34b32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-mercaptotetrahydrofuran 40V, Positive-QTOFsplash10-0006-9000000000-251b0dc0c2db9f13acbb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-mercaptotetrahydrofuran 10V, Negative-QTOFsplash10-001i-4900000000-e52556dcc81e5322d6bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-mercaptotetrahydrofuran 20V, Negative-QTOFsplash10-001i-7900000000-8f1f4db43f1d31f27f792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-mercaptotetrahydrofuran 40V, Negative-QTOFsplash10-0089-9000000000-4e5afb0ad61accbd80902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-mercaptotetrahydrofuran 10V, Negative-QTOFsplash10-001i-9800000000-a9fd3ca90f12579336a32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-mercaptotetrahydrofuran 20V, Negative-QTOFsplash10-001i-9100000000-aac0f741607b2e6f48912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-mercaptotetrahydrofuran 40V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-mercaptotetrahydrofuran 10V, Positive-QTOFsplash10-001i-9600000000-6df52cb4521b391bc7542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-mercaptotetrahydrofuran 20V, Positive-QTOFsplash10-052k-9100000000-a8c97b3ce74ab69e41932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-mercaptotetrahydrofuran 40V, Positive-QTOFsplash10-0007-9000000000-d4b5ce4b7ccb7bce1d522021-09-24Wishart 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 IDFDB009319
KNApSAcK IDNot Available
Chemspider ID15022548
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20442793
PDB IDNot Available
ChEBI ID173352
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .