Record Information
Version1.0
Creation date2010-04-08 22:14:46 UTC
Update date2019-11-26 03:18:24 UTC
Primary IDFDB020057
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. 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.
CAS Number104691-41-0
Structure
Thumb
Synonyms
SynonymSource
Dihydro-2,4-dimethyl-6-(1-methylethyl)-4H-1,3,5-dithiazine, 9ciHMDB
Dihydro-2,4-dimethyl-6-(1-methylethyl)-4H-1,3,5-dithiazine, 9CIdb_source
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
Chemical FormulaC8H17NS2
IUPAC name2,4-dimethyl-6-(propan-2-yl)-1,3,5-dithiazinane
InChI IdentifierInChI=1S/C8H17NS2/c1-5(2)8-9-6(3)10-7(4)11-8/h5-9H,1-4H3
InChI KeyNOOYZCFJVKLILW-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1NC(C)SC(C)S1
Average Molecular Weight191.357
Monoisotopic Molecular Weight191.080240929
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 50.21%; H 8.95%; N 7.32%; S 33.51%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004r-9800000000-1871911efda3ca057928Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-9300000000-cf5bced36a2a4a2f9723Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052p-8900000000-3033303da2e7a1c6ff74Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3ea8f494475dbde58822Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-6900000000-70983b6e2d707cc5bbaeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ac1-9300000000-2db41f93da085fdc9a7cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-393d0abb79ee156db254Spectrum
NMRNot Available
ChemSpider ID461059
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID529052
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40332
CRC / DFC (Dictionary of Food Compounds) IDMJZ07-M:MJZ08-N
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1038321
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
peanut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference