2,4,6-Trimethyl-1,3,5-trithiane (CHEM026593)

Record Information
Version1.0
Creation Date2016-05-25 23:06:26 UTC
Update Date2026-04-06 13:51:48 UTC
Accession NumberCHEM026593
Identification
Common Name2,4,6-Trimethyl-1,3,5-trithiane
ClassSmall Molecule
Description
Modifier for blackcurrant flavou
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2alpha,4alpha,6alpha)-2,4,6-Trimethyl-1,3,5-trithianeHMDB
1,3,5-Trimethyl-2,4,6-trithianeHMDB
1,3,5-Trimethyl-S-trithianeHMDB
1,3,5-Trithiane, 2,4,6-trimethyl, #1HMDB
1,3,5-Trithiane, 2,4,6-trimethyl, #2HMDB
2,4,6-Trimethyl-S-trithianeHMDB
2,4,6-Trimethyl-S-trithiane (trithioacetaldehyde)HMDB
2E, 4E,6E-Trimethyl-1,3,5-trithianeHMDB
2E,4E,6E-Trimethyl-1,3,5-trithianeHMDB
ThioacetaldehydeHMDB
Thioacetaldehyde cyclic trimerHMDB
Thioacetaldehyde trimerHMDB
TrithioacetaldehydeHMDB
Chemical FormulaC6H12S3
Average Molecular Mass180.354 g/mol
Monoisotopic Mass180.010 g/mol
CAS Registry Number2765-04-0
IUPAC Name2,4,6-trimethyl-1,3,5-trithiane
Traditional Namethioacetaldehyde
SMILESCC1SC(C)SC(C)S1
InChI IdentifierInChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
InChI KeyXQVYLDFSPBXACS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrithianes
Sub ClassNot Available
Direct ParentTrithianes
Alternative Parents
Substituents
  • Trithiane
  • Thioacetal
  • 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 Solubility0.16 g/LALOGPS
logP2.56ALOGPS
logP2.39ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.74 m³·mol⁻¹ChemAxon
Polarizability19.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0031671
FooDB IDFDB008331
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID16728
ChEBI IDNot Available
PubChem Compound ID17696
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.