You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:59 UTC
Update Date2019-07-23 06:09:41 UTC
HMDB IDHMDB0031858
Secondary Accession Numbers
  • HMDB31858
Metabolite Identification
Common Name4-Methyl-5-vinylthiazole
Description4-Methyl-5-vinylthiazole is found in alcoholic beverages. Meat flavouring ingredient. 4-Methyl-5-vinylthiazole is found in grape wine distillate, garlic, cooked pork, cocoa, roasted filbert and yellow passion frui
Structure
Data?1563862181
Synonyms
ValueSource
4-Methyl-5-vinyl thiazoleHMDB
4-Methyl-5-vinyl-1,3-thiazoleHMDB
4-Methyl-5-vinyl-thiazoleHMDB
5-Ethenyl-4-methyl-thiazoleHMDB
5-Ethenyl-4-methylthiazoleHMDB
5-Vinyl-4-methylthiazoleHMDB
FEMA 3313HMDB
Chemical FormulaC6H7NS
Average Molecular Weight125.191
Monoisotopic Molecular Weight125.029919919
IUPAC Name5-ethenyl-4-methyl-1,3-thiazole
Traditional Namethiazole, 5-ethenyl-4-methyl-
CAS Registry Number1759-28-0
SMILES
CC1=C(SC=N1)C=C
InChI Identifier
InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3
InChI KeyQUAMMXIRDIIGDJ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent4,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 4,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-15 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.39 g/LALOGPS
logP1.85ALOGPS
logP1.63ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.33 m³·mol⁻¹ChemAxon
Polarizability13.25 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, Positivesplash10-004i-9400000000-2d64c94989a9adba5d3aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-6a3080d223373681b515JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-2341758419d14108e5eeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wor-9300000000-c23f29f0dfb3d67ba06dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2900000000-1fdba7bfc799d4f11065JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dj-9500000000-5dffcbd8aa3db3888230JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0904-9000000000-7042cf638bcbcc421b4cJSpectraViewer | 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 IDFDB008542
KNApSAcK IDNot Available
Chemspider ID14889
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15654
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.. .