Showing Compound Card for Dimethyl-isothiazole (CDB005377)

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Record Information
Version1.0
Created at2020-04-27 16:14:31 UTC
Updated at2021-01-04 20:37:42 UTC
CannabisDB IDCDB005377
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDimethyl-isothiazole
Description3,4-Dimethyl-isothiazole, a dimethylated derivative of isothiazole, belongs to the class of organic compounds known as 3,4-disubstituted isothiazoles. They contain an isothiazole ring substituted with methyl groups at the positions 3 and 4. An isothiazole, or 1,2-thiazole, is an organic compound containing a five-membered aromatic ring that consists of three carbon atoms, one nitrogen atom, and one sulfur atom. 3,4-Dimethylisothiazole is a strong basic compound. In contrast to the isomeric thiazole, the two heteroatoms are in adjacent positions. The ring structure of isothiazole is incorporated into larger compounds with biological activity such as the pharmaceutical drugs ziprasidone and perospirone. 3,4-Dimethyl-isothiazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,5-Dimethyl-1,3-thiazoleHMDB
2,5-Dimethyl-thiazoleHMDB
Chemical FormulaC5H7NS
Average Molecular Weight113.18
Monoisotopic Molecular Weight113.0299
IUPAC Name2,5-dimethyl-1,3-thiazole
Traditional Name2,5-dimethyl-1,3-thiazole
CAS Registry Number4175-66-0
SMILES
CC1=CN=C(C)S1
InChI Identifier
InChI=1S/C5H7NS/c1-4-3-6-5(2)7-4/h3H,1-2H3
InChI KeyWVUHHPQQQLBMOE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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
logP1.43ALOGPS
logP1.4ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)4.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.76 m³·mol⁻¹ChemAxon
Polarizability12.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDimethyl-isothiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-9800000000-63d80ed9ae089b1bc7c4Spectrum
Predicted GC-MSDimethyl-isothiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-1aeb46d81e2500aa10b62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-1aeb46d81e2500aa10b62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-9b5144f25ec236536cdb2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-d1db77cc9838a988246f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-6900000000-a5762a6e444d5bf7584e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03e9-9000000000-878ce5eb2db20026d7be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-91d996034be07edbbdf52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-9600000000-1dbaf02391aca939bca22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-866609b1decade2068942021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-ce6112329dd493980da22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9600000000-6de890736ec6486e89142021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9000000000-4e95f1886a96b6288cec2021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032975
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010962
KNApSAcK IDNot Available
Chemspider ID70232
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77837
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available