Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine (CHEM033547)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:15:06 UTC
Update Date2016-11-09 01:20:56 UTC
Accession NumberCHEM033547
Identification
Common NameDihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine
ClassSmall Molecule
DescriptionDihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine is found in mollusks. Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine is isolated from dried squid aroma. Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine is a flavouring ingredient.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
dihydro-4,6-Dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine, 9ciHMDB
Chemical FormulaC8H17NS2
Average Molecular Mass191.357 g/mol
Monoisotopic Mass191.080 g/mol
CAS Registry Number104691-40-9
IUPAC Name4,6-dimethyl-2-(propan-2-yl)-1,3,5-dithiazinane
Traditional Name2-isopropyl-4,6-dimethyl-1,3,5-dithiazinane
SMILESCC(C)C1SC(C)NC(C)S1
InChI IdentifierInChI=1S/C8H17NS2/c1-5(2)8-10-6(3)9-7(4)11-8/h5-9H,1-4H3
InChI KeyZNOHVVXGIQIPAU-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 Solubility0.54 g/LALOGPS
logP1.86ALOGPS
logP2.5ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)5.87ChemAxon
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9500000000-c7d5882fc48c8b4e6cc0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-cd9a3885aacefc853901Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-4900000000-532e26afe8b4a4612736Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-1e457b4845fef2d2214fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-8900000000-b3bc03313cd2759c747fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-9300000000-184d2f24634dbfcc6a5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-f1c9fc85abfc91ac2339Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-dba895725bc45c15ba6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1900000000-0bc023fbb20b873364bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pkc-9200000000-e327feee426afa7aca2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-14dfae1332ee982793c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-6900000000-7f2ae94ac5dcd3f0d2e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aba-8900000000-70fe6001e371413e71ccSpectrum
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 IDHMDB0040333
FooDB IDFDB020058
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID461062
ChEBI ID173915
PubChem Compound ID529055
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.