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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:19:07 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038973

Secondary Accession Numbers

HMDB38973

Metabolite Identification

Common Name

2,5-Dihydro-2,4,5-trimethylthiazole

Description

2,5-Dihydro-2,4,5-trimethylthiazole 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 2,5-Dihydro-2,4,5-trimethylthiazole.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,4,5-Trimethyl-3-thiazoline	HMDB
2,4,5-Trimethyl-3-thiazoline, 8ci	HMDB

Chemical Formula

C₆H₁₁NS

Average Molecular Weight

129.223

Monoisotopic Molecular Weight

129.061220047

IUPAC Name

2,4,5-trimethyl-2,5-dihydro-1,3-thiazole

Traditional Name

2,4,5-trimethyl-2,5-dihydro-1,3-thiazole

CAS Registry Number

60633-24-1

SMILES

CC1SC(C)C(C)=N1

InChI Identifier

InChI=1S/C6H11NS/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3

InChI Key

AIVVNNYXOSPRCW-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolines

Sub Class

Thiazolines

Direct Parent

Thiazolines

Alternative Parents

Substituents

Meta-thiazoline
Ketimine
Azacycle
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Thioether
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Imine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038973)
Cytoplasm (HMDB: HMDB0038973)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038973)

Source

Exogenous

Food

Food (HMDB: HMDB0038973)

Not Available

Nutrient (HMDB: HMDB0038973)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	178.77 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	185.2 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.053 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.08 g/L	ALOGPS
logP	1.76	ALOGPS
logP	1.31	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	5.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.36 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	38.05 m³·mol⁻¹	ChemAxon
Polarizability	14.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	128.071	31661259
DarkChem	[M-H]-	121.784	31661259
DeepCCS	[M+H]+	129.107	30932474
DeepCCS	[M-H]-	126.328	30932474
DeepCCS	[M-2H]-	162.888	30932474
DeepCCS	[M+Na]+	137.684	30932474
AllCCS	[M+H]+	126.0	32859911
AllCCS	[M+H-H2O]+	121.5	32859911
AllCCS	[M+NH4]+	130.2	32859911
AllCCS	[M+Na]+	131.5	32859911
AllCCS	[M-H]-	130.6	32859911
AllCCS	[M+Na-2H]-	133.3	32859911
AllCCS	[M+HCOO]-	136.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Dihydro-2,4,5-trimethylthiazole	CC1SC(C)C(C)=N1	1368.1	Standard polar	33892256
2,5-Dihydro-2,4,5-trimethylthiazole	CC1SC(C)C(C)=N1	920.0	Standard non polar	33892256
2,5-Dihydro-2,4,5-trimethylthiazole	CC1SC(C)C(C)=N1	996.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i9-9200000000-5f2924314913802e6ec6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole 10V, Positive-QTOF	splash10-001i-1900000000-aa54f8e09004b9dc2a95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole 20V, Positive-QTOF	splash10-001i-1900000000-6a1e041dfce8164b4a8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole 40V, Positive-QTOF	splash10-052r-9000000000-420cb1e7532e86ed897c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole 10V, Negative-QTOF	splash10-0fb9-6900000000-d18fa928a2bf3834f955	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole 20V, Negative-QTOF	splash10-004i-9700000000-e50c4121f04216062bf4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole 40V, Negative-QTOF	splash10-0ffc-9000000000-59d7ad3b99aef18d0fb5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole 10V, Positive-QTOF	splash10-001i-1900000000-a4e62572a6b8e16f8618	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole 20V, Positive-QTOF	splash10-053r-9500000000-57dc18a49f42dce04733	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole 40V, Positive-QTOF	splash10-0006-9000000000-f1d6099ac2c3159f416d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole 10V, Negative-QTOF	splash10-004i-7900000000-c6a515540124696da516	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole 20V, Negative-QTOF	splash10-0a59-9200000000-67909ebbfad8653d1057	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4,5-trimethylthiazole 40V, Negative-QTOF	splash10-0a4i-9300000000-91e81963648f40aeb1ff	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018459

KNApSAcK ID

Not Available

Chemspider ID

157721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

181287

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1633211

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,5-Dihydro-2,4,5-trimethylthiazole (HMDB0038973)

MOL for HMDB0038973 (2,5-Dihydro-2,4,5-trimethylthiazole)

3D MOL for HMDB0038973 (2,5-Dihydro-2,4,5-trimethylthiazole)

3D SDF for HMDB0038973 (2,5-Dihydro-2,4,5-trimethylthiazole)

3D-SDF for HMDB0038973 (2,5-Dihydro-2,4,5-trimethylthiazole)

PDB for HMDB0038973 (2,5-Dihydro-2,4,5-trimethylthiazole)

3D PDB for HMDB0038973 (2,5-Dihydro-2,4,5-trimethylthiazole)

SMILES for HMDB0038973 (2,5-Dihydro-2,4,5-trimethylthiazole)

INCHI for HMDB0038973 (2,5-Dihydro-2,4,5-trimethylthiazole)

Structure for HMDB0038973 (2,5-Dihydro-2,4,5-trimethylthiazole)

3D Structure for HMDB0038973 (2,5-Dihydro-2,4,5-trimethylthiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra