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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:31 UTC
Update Date2019-07-23 06:08:13 UTC
HMDB IDHMDB0031187
Secondary Accession Numbers
  • HMDB31187
Metabolite Identification
Common NameThialdine
DescriptionThialdine 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. Thialdine is a very strong basic compound (based on its pKa).
Structure
Data?1563862093
Synonyms
ValueSource
2,4,6-Trimethyl-[1,3,5]dithiazinaneHMDB
Chemical FormulaC6H13NS2
Average Molecular Weight163.304
Monoisotopic Molecular Weight163.048940801
IUPAC Name2,4,6-trimethyl-1,3,5-dithiazinane
Traditional Name2,4,6-trimethyl-1,3,5-dithiazinane
CAS Registry Number86241-90-9
SMILES
CC1NC(C)SC(C)S1
InChI Identifier
InChI=1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3
InChI KeyFBMVFHKKLDGLJA-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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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 Solubility3.12 g/LALOGPS
logP1.3ALOGPS
logP1.39ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)5.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.35 m³·mol⁻¹ChemAxon
Polarizability18.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0m05-9600000000-40c6853390a82dbc018aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-b73b82d3cbbac138b65fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4900000000-07e8f6f367dbbd69f3efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08i0-9100000000-173788900bc539ac918fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-5900000000-92201286e10decbceaf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-9300000000-881685be1fa32dbf272eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-65734b5d5094db8a14b0Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FooDB IDFDB003207
KNApSAcK IDNot Available
Chemspider ID12001
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12518
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .