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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:08 UTC
Update Date2023-02-21 17:18:48 UTC
HMDB IDHMDB0029555
Secondary Accession Numbers
  • HMDB29555
Metabolite Identification
Common Name4,5-Dihydro-2-methylthiazole
Description4,5-Dihydro-2-methylthiazole, also known as 2-methyl-2-thiazoline or 2-methyl-4,5-dihydro-1,3-thiazole, belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. Based on a literature review very few articles have been published on 4,5-Dihydro-2-methylthiazole.
Structure
Data?1676999928
Synonyms
ValueSource
2-Methyl-2-thiazolineHMDB
2-Methyl-2-thiazoline, 8ciHMDB
2-Methyl-4,5-dihydro-1,3-thiazoleHMDB
2-Methyl-laquo deltaraquo 2-thiazolineHMDB
2-MethylthiazolineHMDB
4,5-Dihydro-2-methyl-thiazoleHMDB
Methyl-2 delta-2 thiazolineHMDB
Methyl-2-thiazolineHMDB
Chemical FormulaC4H7NS
Average Molecular Weight101.17
Monoisotopic Molecular Weight101.029919919
IUPAC Name2-methyl-4,5-dihydro-1,3-thiazole
Traditional Name2-methyl-4,5-dihydro-1,3-thiazole
CAS Registry Number2346-00-1
SMILES
CC1=NCCS1
InChI Identifier
InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3
InChI KeyJUIQOABNSLTJSW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassThiazolines
Direct ParentThiazolines
Alternative Parents
Substituents
  • Meta-thiazoline
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-101 °CNot Available
Boiling Point144.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP0.968 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.74 g/LALOGPS
logP0.96ALOGPS
logP0.48ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)5.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.9 m³·mol⁻¹ChemAxon
Polarizability10.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+119.42531661259
DarkChem[M-H]-113.34831661259
DeepCCS[M+H]+126.72230932474
DeepCCS[M-H]-124.70530932474
DeepCCS[M-2H]-160.23330932474
DeepCCS[M+Na]+134.72830932474
AllCCS[M+H]+118.532859911
AllCCS[M+H-H2O]+113.632859911
AllCCS[M+NH4]+123.132859911
AllCCS[M+Na]+124.532859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-132.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,5-Dihydro-2-methylthiazoleCC1=NCCS11346.8Standard polar33892256
4,5-Dihydro-2-methylthiazoleCC1=NCCS1885.4Standard non polar33892256
4,5-Dihydro-2-methylthiazoleCC1=NCCS1880.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-2-methylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zi4-9100000000-3d8d1e7a16d3fb4202a32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-2-methylthiazole 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 - 4,5-Dihydro-2-methylthiazole 10V, Positive-QTOFsplash10-0udi-0900000000-e21565d67b7803afd8512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-2-methylthiazole 20V, Positive-QTOFsplash10-0udi-1900000000-0b47a52c7da3e1e8aecc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-2-methylthiazole 40V, Positive-QTOFsplash10-0kbf-9000000000-e936c261dd37b5f72cef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-2-methylthiazole 10V, Negative-QTOFsplash10-0udi-9600000000-75e0821148d10fb8a9702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-2-methylthiazole 20V, Negative-QTOFsplash10-0udi-9500000000-25dff8e2e00f4f5c42242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-2-methylthiazole 40V, Negative-QTOFsplash10-0a4i-9000000000-30ed55b8f9151c6fe2b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-2-methylthiazole 10V, Negative-QTOFsplash10-0udi-9800000000-313403186b9939786a032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-2-methylthiazole 20V, Negative-QTOFsplash10-0ab9-9100000000-a6e5a1c9c43ae1fd1eb32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-2-methylthiazole 40V, Negative-QTOFsplash10-0ac0-9100000000-b9b7f20d61025c7458392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-2-methylthiazole 10V, Positive-QTOFsplash10-0udi-0900000000-065684171d87c39ffefa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-2-methylthiazole 20V, Positive-QTOFsplash10-0udi-6900000000-8603734c8f13cb38db752021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-2-methylthiazole 40V, Positive-QTOFsplash10-052f-9000000000-cfb7af915f46400c016d2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB000706
KNApSAcK IDNot Available
Chemspider ID15985
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16867
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047391
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.. .