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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:52:00 UTC
Update Date2021-10-13 08:26:14 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 cocoa, peanut, and roasted tasting compound. 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. Based on a literature review very few articles have been published on Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine.
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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point104.00 to 115.00 °C. @ 2.50 mm HgThe Good Scents Company Information System
Water Solubility1562 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.896 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP10(2.66) g/LALOGPS
logP10(2.76) g/LChemAxon
logS10(-3) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.03631661259
DarkChem[M-H]-144.65431661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-f8cc001c5d036b0cfdaa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 10V, Positive-QTOFsplash10-0a4i-1290000000-e381fa7f75192857b24b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 20V, Positive-QTOFsplash10-0a4i-9870000000-1ccd6c21a1c0d98425d12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 40V, Positive-QTOFsplash10-0bvi-9200000000-66d7fe076badec0088f22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 10V, Negative-QTOFsplash10-0udi-1900000000-504029d44fb081f2ae112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 20V, Negative-QTOFsplash10-0udi-7900000000-3dbd5e7858a52ba200ba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 40V, Negative-QTOFsplash10-0a59-9000000000-6f6d10e24c0e80ddd5962017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 10V, Negative-QTOFsplash10-0udi-0590000000-f475cc43aa75f83201a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 20V, Negative-QTOFsplash10-0udi-1490000000-7573b3372d848b0f8b862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 40V, Negative-QTOFsplash10-001r-6900000000-34ca896587a54617a8092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 10V, Positive-QTOFsplash10-0a4i-0090000000-8c111527fc39783068812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 20V, Positive-QTOFsplash10-0a4i-4950000000-59b8f2c311c98b10527a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 40V, Positive-QTOFsplash10-0006-9100000000-19837df5e949cecd94652021-09-23Wishart LabView Spectrum
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 IDNot Available
Good Scents IDrw1038311
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.. .