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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:27 UTC
Update Date2022-03-07 02:53:16 UTC
HMDB IDHMDB0032201
Secondary Accession Numbers
  • HMDB32201
Metabolite Identification
Common Namecis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline
Descriptioncis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline, also known as (z+e)-5-ethyl-4-methyl-2-(1-methyl propyl) thiazoline, 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 cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline.
Structure
Data?1563862231
Synonyms
ValueSource
(Z+E)-5-ethyl-4-methyl-2-(1-methyl propyl) thiazolineHMDB
Chemical FormulaC10H19NS
Average Molecular Weight185.33
Monoisotopic Molecular Weight185.123820303
IUPAC Name2-(butan-2-yl)-5-ethyl-4-methyl-4,5-dihydro-1,3-thiazole
Traditional Name5-ethyl-4-methyl-2-(sec-butyl)-4,5-dihydro-1,3-thiazole
CAS Registry Number83418-54-6
SMILES
CCC(C)C1=NC(C)C(CC)S1
InChI Identifier
InChI=1S/C10H19NS/c1-5-7(3)10-11-8(4)9(6-2)12-10/h7-9H,5-6H2,1-4H3
InChI KeyRFBWQYHRQKASFM-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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.048 g/LALOGPS
logP4.26ALOGPS
logP3.5ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.03 m³·mol⁻¹ChemAxon
Polarizability22.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.80631661259
DarkChem[M-H]-142.30231661259
DeepCCS[M+H]+148.90530932474
DeepCCS[M-H]-146.13530932474
DeepCCS[M-2H]-182.4130932474
DeepCCS[M+Na]+157.86230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazolineCCC(C)C1=NC(C)C(CC)S11596.9Standard polar33892256
cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazolineCCC(C)C1=NC(C)C(CC)S11300.9Standard non polar33892256
cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazolineCCC(C)C1=NC(C)C(CC)S11319.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adi-9600000000-206448a1c9eef8ce3f6b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 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 - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 10V, Positive-QTOFsplash10-000i-1900000000-fc1d9aeaa1ce13c156342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 20V, Positive-QTOFsplash10-000i-2900000000-3914efd1ba63bf92b8692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 40V, Positive-QTOFsplash10-06di-9000000000-eedfcc36414e6fb506c52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 10V, Negative-QTOFsplash10-001i-1900000000-91ca05da4aaec444c2a62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 20V, Negative-QTOFsplash10-001i-8900000000-ceb6cd618b4fca81b8252017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 40V, Negative-QTOFsplash10-0fer-9100000000-febfdaaf87797afd6ccf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 10V, Negative-QTOFsplash10-001i-0900000000-efef419f48b51742fdbd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 20V, Negative-QTOFsplash10-001i-1900000000-e31f332c19ae6be6428f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 40V, Negative-QTOFsplash10-05d0-9700000000-8ad3d6a977c592df8f962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 10V, Positive-QTOFsplash10-000i-3900000000-1f37460ab1d0ae8a975e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 20V, Positive-QTOFsplash10-052r-3900000000-f92341555d8596b85da22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 40V, Positive-QTOFsplash10-05mo-9200000000-5bbdd38f800fe0c4bda62021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB009182
KNApSAcK IDNot Available
Chemspider ID21105901
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751266
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .