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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:34 UTC
Update Date2021-09-16 15:43:52 UTC
HMDB IDHMDB0032221
Secondary Accession Numbers
  • HMDB32221
Metabolite Identification
Common NameDihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine
DescriptionDihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine, also known as 1,3,5-dithiazine, perhydro-2,4-dimethyl-6-(1-methylethyl), 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 very few articles have been published on Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine.
Structure
Data?1563862233
Synonyms
ValueSource
1,3,5-Dithiazine, perhydro-2,4-dimethyl-6-(1-methylethyl)HMDB
5,6-Dihydro-2,4-dimethyl-6-isopropyl-4H-1,3,5-dithiazineHMDB
Chemical FormulaC15H31NS2
Average Molecular Weight289.543
Monoisotopic Molecular Weight289.189791377
IUPAC Name2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane
Traditional Name2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane
CAS Registry Number74595-94-1
SMILES
CC(C)CC1NC(CC(C)C)SC(CC(C)C)S1
InChI Identifier
InChI=1S/C15H31NS2/c1-10(2)7-13-16-14(8-11(3)4)18-15(17-13)9-12(5)6/h10-16H,7-9H2,1-6H3
InChI KeyRQGPQWUKHADVPF-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
  • Thioacetal
  • Dialkylthioether
  • Hemithioaminal
  • Thioether
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • 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 Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP10(4.91) g/LALOGPS
logP10(5.49) g/LChemAxon
logS10(-5.1) g/LALOGPS
pKa (Strongest Basic)6.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity87.2 m³·mol⁻¹ChemAxon
Polarizability36.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+169.39631661259
DarkChem[M-H]-165.9231661259

Predicted Kovats Retention Indices

Not Available
Spectra
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 IDFDB009292
KNApSAcK IDNot Available
Chemspider ID21106002
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46941523
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.. .