DIHYDRO-2,4,6-TRIS(2-METHYLPROPYL)-4H-1,3,5-DITHIAZINE (CHEM005362)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:01:10 UTC
Update Date2016-11-09 01:09:31 UTC
Accession NumberCHEM005362
Identification
Common NameDIHYDRO-2,4,6-TRIS(2-METHYLPROPYL)-4H-1,3,5-DITHIAZINE
ClassSmall Molecule
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/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
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 Mass289.543 g/mol
Monoisotopic Mass289.190 g/mol
CAS Registry Number74595-94-1
IUPAC Name2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane
Traditional Name2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane
SMILESCC(C)CC1NC(CC(C)C)SC(CC(C)C)S1
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
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-4490000000-435cf8594ef4baea4524Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1290000000-8b41f79d76d27daf8925Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdo-2590000000-c7b47ab975dc9cfeb23dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9400000000-6b3a450cb7d0609e9bcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-1930000000-45c4c89b8f7a8efd71ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-3900000000-ed277bdd1c7f1f08ac12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-5900000000-b41ec12a4ac700b72347Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-691aea92afedb6995644Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1390000000-068e4604c053c1c5e120Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9720000000-0c0ec71aae6b5034908dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-c6ca9e7660a09b36a766Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-523b6184e8d6f0b34aaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00yr-3690000000-8f723b53e53de231c342Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032221
FooDB IDFDB009292
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21106002
ChEBI IDNot Available
PubChem Compound ID46941523
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.