Record Information
Version1.0
Creation date2010-04-08 22:04:40 UTC
Update date2018-05-28 22:07:41 UTC
Primary IDFDB000706
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4,5-Dihydro-2-methylthiazole
DescriptionConstituent of various cooked foods.
CAS Number2346-00-1
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-2-thiazolineHMDB
2-Methyl-2-thiazoline, 8ciHMDB
2-Methyl-laquo deltaraquo 2-thiazolineHMDB
2-MethylthiazolineHMDB
4,5-Dihydro-2-methyl-thiazoleHMDB
Methyl-2 delta-2 thiazolineHMDB
Methyl-2-thiazolineHMDB
2-Methyl-4,5-dihydro-1,3-thiazoleHMDB
2-Methyl-«delta»2-thiazolinebiospider
2-Methyl-2-thiazoline, 8CIdb_source
2-Thiazoline, 2-methyl-biospider
4,5-dihydro-2-Methyl-thiazoleHMDB
Thiazole, 4,5-dihydro-2-methyl-biospider
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H7NS
IUPAC name2-methyl-4,5-dihydro-1,3-thiazole
InChI IdentifierInChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3
InChI KeyJUIQOABNSLTJSW-UHFFFAOYSA-N
Isomeric SMILESCC1=NCCS1
Average Molecular Weight101.17
Monoisotopic Molecular Weight101.029919919
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 47.49%; H 6.97%; N 13.84%; S 31.69%DFC
Melting PointMp -101°DFC
Boiling PointBp 144.5-145°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zi4-9100000000-3d8d1e7a16d3fb4202a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-e21565d67b7803afd851View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-0b47a52c7da3e1e8aeccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kbf-9000000000-e936c261dd37b5f72cefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9600000000-75e0821148d10fb8a970View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9500000000-25dff8e2e00f4f5c4224View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-30ed55b8f9151c6fe2b1View in MoNA
ChemSpider ID15985
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16867
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29555
CRC / DFC (Dictionary of Food Compounds) IDBFR30-H:BFR30-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1047391
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference