Record Information
Version1.0
Creation date2010-04-08 22:12:15 UTC
Update date2018-05-29 01:24:50 UTC
Primary IDFDB016135
Secondary Accession Numbers
  • FDB016174
  • FDB019879
Chemical Information
FooDB Name2-(1-Methylpropyl)thiazole
Description2-(1-Methylpropyl)thiazole belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 2-(1-Methylpropyl)thiazole is a green, herbal, and pepper tasting compound. Based on a literature review very few articles have been published on 2-(1-Methylpropyl)thiazole.
CAS Number18277-27-5
Structure
Thumb
Synonyms
SynonymSource
2-Sec-butylthiazoleHMDB
FEMA 3372HMDB
2-sec-Butylthiazoledb_source
Predicted Properties
PropertyValueSource
Water Solubility0.67 g/LALOGPS
logP3.06ALOGPS
logP2.44ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)3.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.51 m³·mol⁻¹ChemAxon
Polarizability15.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H11NS
IUPAC name2-(butan-2-yl)-1,3-thiazole
InChI IdentifierInChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3
InChI KeyMHJSWOZJMPIGJQ-UHFFFAOYSA-N
Isomeric SMILESCCC(C)C1=NC=CS1
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
Classification
Description Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct ParentThiazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiazole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.53%; H 7.85%; N 9.92%; S 22.70%DFC
Melting PointNot Available
Boiling PointNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(1-Methylpropyl)thiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03fr-5900000000-74625c8432368dab6f97Spectrum
Predicted GC-MS2-(1-Methylpropyl)thiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-c76ed5a4323a6b4291d3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1900000000-473c30ee22f273e0811bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9000000000-38847b14b500bf761a56Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-f9f1d96126f1ffbd9c6dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-7900000000-77c47bf92d3538395170Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-9000000000-330c5b80bc5351f7a00aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-9d1e7fd67f101304e283Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0596-9200000000-1d76a9b5ba41999667c6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-9000000000-dd916c92cf41536fb4dcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-c468e5653dbdbb1883eaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-6900000000-3c5d45fee93924295920Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9200000000-d11aef5850c16e132e3bSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID519539
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDKOO10-S:KOO10-S
EAFUS ID2488
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1013841
SuperScent ID519539
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
pepper
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
raw
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  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