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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:51:51 UTC
Update Date2019-07-23 06:32:19 UTC
HMDB IDHMDB0040332
Secondary Accession Numbers
  • HMDB40332
Metabolite Identification
Common NameDihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine
DescriptionDihydro-6-isopropyl-2,4-dimethyl-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-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine is a very strong basic compound (based on its pKa). Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine is a cocoa, meaty, and peanut tasting compound. Outside of the human body, Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine has been detected, but not quantified in, mollusks. This could make dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine a potential biomarker for the consumption of these foods.
Structure
Data?1563863539
Synonyms
ValueSource
Dihydro-2,4-dimethyl-6-(1-methylethyl)-4H-1,3,5-dithiazine, 9ciHMDB
Chemical FormulaC8H17NS2
Average Molecular Weight191.357
Monoisotopic Molecular Weight191.080240929
IUPAC Name2,4-dimethyl-6-(propan-2-yl)-1,3,5-dithiazinane
Traditional Name4-isopropyl-2,6-dimethyl-1,3,5-dithiazinane
CAS Registry Number104691-41-0
SMILES
CC(C)C1NC(C)SC(C)S1
InChI Identifier
InChI=1S/C8H17NS2/c1-5(2)8-9-6(3)10-7(4)11-8/h5-9H,1-4H3
InChI KeyNOOYZCFJVKLILW-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:

Source:

Biological location:

Role

Industrial application:

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 Solubility0.64 g/LALOGPS
logP1.85ALOGPS
logP2.5ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.23 m³·mol⁻¹ChemAxon
Polarizability22.06 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, Positivesplash10-004r-9800000000-1871911efda3ca057928Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-9300000000-cf5bced36a2a4a2f9723Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052p-8900000000-3033303da2e7a1c6ff74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3ea8f494475dbde58822Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-6900000000-70983b6e2d707cc5bbaeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ac1-9300000000-2db41f93da085fdc9a7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-393d0abb79ee156db254Spectrum
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 IDFDB020057
KNApSAcK IDNot Available
Chemspider ID461059
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529052
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.. .