Record Information
Version1.0
Created at2020-04-27 16:16:05 UTC
Updated at2021-01-04 20:37:42 UTC
CannabisDB IDCDB005393
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameThiazole, 2-(1-methylethyl)-
Description2-(1-Methylethyl)-thiazole, C6H9NS, a heterocyclic compound, is also known as 2-isopropylthiazole. 2-(1-Methylethyl)-thiazole belongs to the class of organic compounds known as thiazoles and is an alkylated derivative of thiazole. Thiazoles are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 2-(1-Methylethyl)-thiazole is a strong basic compound. Thiazole itself is a pale-yellow liquid with a pyridine-like odor. The thiazole ring is a component of the vitamin thiamine (B1). 2-(1-Methylethyl)-thiazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC6H9NS
Average Molecular Weight127.21
Monoisotopic Molecular Weight127.0456
IUPAC Name2-(propan-2-yl)-1,3-thiazole
Traditional Name2-isopropyl-1,3-thiazole
CAS Registry Number15679-10-4
SMILES
CC(C)C1=NC=CS1
InChI Identifier
InChI=1S/C6H9NS/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3
InChI KeyBZFIPFGRXRRZSP-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.18ALOGPS
logP2ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)3.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.91 m³·mol⁻¹ChemAxon
Polarizability13.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID76719
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85054
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available