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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:08 UTC
Update Date2021-10-13 06:24:11 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. Based on a literature review a significant number of articles have been published on Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine.
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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point130.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point235.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.041 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.06 g/LALOGPS
logP10(2.12) g/LALOGPS
logP10(1.93) g/LChemAxon
logS10(-2.2) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.20831661259
DarkChem[M-H]-135.65231661259

Predicted Kovats Retention Indices

Not Available
Spectra
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 IDNot Available
Good Scents IDrw1583791
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .