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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:08 UTC
Update Date2019-07-23 06:11:10 UTC
HMDB IDHMDB0032499
Secondary Accession Numbers
  • HMDB32499
Metabolite Identification
Common NamePyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine
DescriptionPyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine, also known as pyrrolidino[1,2-e]-4H-1,3,5-dithiazine, 2,4-dimethyl, belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine is a very strong basic compound (based on its pKa). Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine is a cooked, meaty, and roasted tasting compound. Outside of the human body,.
Structure
Data?1563862270
Synonyms
ValueSource
Pyrrolidino[1,2-e]-4H-1,3,5-dithiazine, 2,4-dimethylHMDB
Pyrrolidino[1,2-e]-4H-2,4-dimethyl-1,3,5-dithiazineHMDB
Chemical FormulaC8H15NS2
Average Molecular Weight189.341
Monoisotopic Molecular Weight189.064590865
IUPAC Name2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine
Traditional Name2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine
CAS Registry Number116505-60-3
SMILES
CC1SC2CCCN2C(C)S1
InChI Identifier
InChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3
InChI KeyOJEOXDLLIADRBL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzacyclic compounds
Sub ClassDithiazinanes
Direct Parent1,3,5-dithiazinanes
Alternative Parents
Substituents
  • 1,3,5-dithiazinane
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Thioacetal
  • Dialkylthioether
  • Hemithioaminal
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

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
Water Solubility1.06 g/LALOGPS
logP2.12ALOGPS
logP1.93ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)6.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.38 m³·mol⁻¹ChemAxon
Polarizability20.95 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-6900000000-ff5af224925a71064a3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9400000000-a0d6a247a24506787d8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-5900000000-d76103946b56fd3bf002Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-7b36402a1311f62b803cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-0c9409be2b2316826a52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9800000000-adfa625510d43d1c6415Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-00ec75c651c6e680343fSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB010160
KNApSAcK IDNot Available
Chemspider ID461075
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529068
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .