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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:52:00 UTC
Update Date2019-07-23 06:32:20 UTC
HMDB IDHMDB0040335
Secondary Accession Numbers
  • HMDB40335
Metabolite Identification
Common NameDihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine
DescriptionDihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 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. Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine is a very strong basic compound (based on its pKa). Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine is a cocoa, peanut, and roasted. Outside of the human body, dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine has been detected, but not quantified in, mollusks. This could make dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine a potential biomarker for the consumption of these foods.
Structure
Data?1563863539
SynonymsNot Available
Chemical FormulaC9H19NS2
Average Molecular Weight205.384
Monoisotopic Molecular Weight205.095890993
IUPAC Name4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane
Traditional Name4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane
CAS Registry Number101517-87-7
SMILES
CC(C)CC1SC(C)NC(C)S1
InChI Identifier
InChI=1S/C9H19NS2/c1-6(2)5-9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3
InChI KeyFVPPILNIVWRBNY-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

Route of exposure:

Biological location:

Source:

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
Water Solubility0.2 g/LALOGPS
logP2.66ALOGPS
logP2.76ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)5.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.96 m³·mol⁻¹ChemAxon
Polarizability24.1 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-0006-9600000000-f8cc001c5d036b0cfdaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1290000000-e381fa7f75192857b24bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9870000000-1ccd6c21a1c0d98425d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvi-9200000000-66d7fe076badec0088f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-504029d44fb081f2ae11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-7900000000-3dbd5e7858a52ba200baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9000000000-6f6d10e24c0e80ddd596Spectrum
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 IDFDB020060
KNApSAcK IDNot Available
Chemspider ID461063
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529056
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .