3,5-DIMETHYL-1,2,4-TRITHIOLANE (CHEM005468)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:02:34 UTC
Update Date2016-11-09 01:09:32 UTC
Accession NumberCHEM005468
Identification
Common Name3,5-DIMETHYL-1,2,4-TRITHIOLANE
ClassSmall Molecule
Description3,5-Dimethyl-1,2,4-trithiolane is found in animal foods. 3,5-Dimethyl-1,2,4-trithiolane occurs in roast or boiled pork, beef, mutton and chicken. Also in roasted filberts and cooked potato, beans, shrimp and clam. 3,5-Dimethyl-1,2,4-trithiolane is a flavouring ingredient
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,5-Dimethyl-1,3,4-trithiolaneHMDB
3,5-Dimethyl-1,2,-trithiolane, isomer 1HMDB
3,5-Dimethyl-1,2,-trithiolane, isomer 2HMDB
3,5-Dimethyl-1,2,4-trithiolanHMDB
3,5-Dimethyl-1,2,4-trithiolane, aHMDB
3,5-Dimethyl-1,2,4-trithiolane, bHMDB
FEMA 3541HMDB
Chemical FormulaC4H8S3
Average Molecular Mass152.301 g/mol
Monoisotopic Mass151.979 g/mol
CAS Registry Number23654-92-4
IUPAC Name3,5-dimethyl-1,2,4-trithiolane
Traditional Name3,5-dimethyl-1,2,4-trithiolane
SMILESCC1SSC(C)S1
InChI IdentifierInChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3
InChI KeyHFRUNLRFNNTTPQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrithiolanes
Sub ClassNot Available
Direct ParentTrithiolanes
Alternative Parents
Substituents
  • Trithiolane
  • Organic disulfide
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • 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 Solubility0.43 g/LALOGPS
logP1.97ALOGPS
logP2.03ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.78 m³·mol⁻¹ChemAxon
Polarizability15.55 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0m06-9300000000-33874aad4082c07205e1Spectrum
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, Positivesplash10-0udi-1900000000-a0e01e1f9476fa8f3f91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-9800000000-c4272f7c961d378c70e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-e5d1dabc4a3bf63090daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-9100000000-3ac67136db5cc05814e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-9000000000-067e3775973bd3503a7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-3976d9889093874739ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-cdac61893f1a833aca4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ikc-9600000000-62256d03b37f93511df7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r6-9000000000-414b564b65596e977b21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-2d989cc8ce168f5e96afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-0a1834f0b17a71327c1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9700000000-1ae37a1259bfd897dda7Spectrum
MSMass Spectrum (Electron Ionization)splash10-0bt9-9100000000-038870a1f5b79f59f6a4Spectrum
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 IDHMDB0031470
FooDB IDFDB008043
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID29707
ChEBI IDNot Available
PubChem Compound ID32033
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.