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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:34 UTC
Update Date2019-01-11 19:44:16 UTC
HMDB IDHMDB0032221
Secondary Accession Numbers
  • HMDB32221
Metabolite Identification
Common NameDihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine
DescriptionDihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
Data?1547235856
Synonyms
ValueSource
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
Chemical FormulaC15H31NS2
Average Molecular Weight289.543
Monoisotopic Molecular Weight289.189791377
IUPAC Name2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane
Traditional Name2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane
CAS Registry Number74595-94-1
SMILES
CC(C)CC1NC(CC(C)C)SC(CC(C)C)S1
InChI Identifier
InChI=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
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dithioacetals. These are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioacetals
Alternative Parents
Substituents
  • Thioacetal
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Hemithioaminal
  • Thioether
  • Secondary amine
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

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 Solubility0.0023 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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-4490000000-435cf8594ef4baea4524JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1290000000-8b41f79d76d27daf8925JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdo-2590000000-c7b47ab975dc9cfeb23dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9400000000-6b3a450cb7d0609e9bcbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-1930000000-45c4c89b8f7a8efd71ecJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-3900000000-ed277bdd1c7f1f08ac12JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-5900000000-b41ec12a4ac700b72347JSpectraViewer | MoNA
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
FoodDB IDFDB009292
KNApSAcK IDNot Available
Chemspider ID21106002
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46941523
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .