Record Information
Version1.0
Creation date2010-04-08 22:08:30 UTC
Update date2018-05-28 23:22:19 UTC
Primary IDFDB009292
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine is a very strong basic compound (based on its pKa). Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine is a bacon, meaty, and smoked tasting compound.
CAS Number74595-94-1
Structure
Thumb
Synonyms
SynonymSource
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
5,6-dihydro-2,4-dimethyl-6-isopropyl-4h-1,3,5-dithiazinebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP4.91ALOGPS
logP5.49ChemAxon
logS-5.1ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H31NS2
IUPAC name2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane
InChI IdentifierInChI=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
Isomeric SMILESCC(C)CC1NC(CC(C)C)SC(CC(C)C)S1
Average Molecular Weight289.543
Monoisotopic Molecular Weight289.189791377
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

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-4490000000-435cf8594ef4baea4524JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1290000000-8b41f79d76d27daf8925JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdo-2590000000-c7b47ab975dc9cfeb23dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9400000000-6b3a450cb7d0609e9bcbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-1930000000-45c4c89b8f7a8efd71ecJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-3900000000-ed277bdd1c7f1f08ac12JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-5900000000-b41ec12a4ac700b72347JSpectraViewer
ChemSpider ID21106002
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID46941523
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32221
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID927
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1545911
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
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
smoked
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bacon
  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