ContaminantDB: 2,4,6-Trimethyl-1,3,5-trithiane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:06:26 UTC

Update Date

2016-11-09 01:18:18 UTC

Accession Number

CHEM026593

Identification

Common Name

2,4,6-Trimethyl-1,3,5-trithiane

Class

Small Molecule

Description

Modifier for blackcurrant flavou

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2alpha,4alpha,6alpha)-2,4,6-Trimethyl-1,3,5-trithiane	HMDB
1,3,5-Trimethyl-2,4,6-trithiane	HMDB
1,3,5-Trimethyl-S-trithiane	HMDB
1,3,5-Trithiane, 2,4,6-trimethyl, #1	HMDB
1,3,5-Trithiane, 2,4,6-trimethyl, #2	HMDB
2,4,6-Trimethyl-S-trithiane	HMDB
2,4,6-Trimethyl-S-trithiane (trithioacetaldehyde)	HMDB
2E, 4E,6E-Trimethyl-1,3,5-trithiane	HMDB
2E,4E,6E-Trimethyl-1,3,5-trithiane	HMDB
Thioacetaldehyde	HMDB
Thioacetaldehyde cyclic trimer	HMDB
Thioacetaldehyde trimer	HMDB
Trithioacetaldehyde	HMDB

Chemical Formula

C₆H₁₂S₃

Average Molecular Mass

180.354 g/mol

Monoisotopic Mass

180.010 g/mol

CAS Registry Number

2765-04-0

IUPAC Name

2,4,6-trimethyl-1,3,5-trithiane

Traditional Name

thioacetaldehyde

SMILES

CC1SC(C)SC(C)S1

InChI Identifier

InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3

InChI Key

XQVYLDFSPBXACS-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Trithianes

Sub Class

Not Available

Direct Parent

Trithianes

Alternative Parents

Substituents

Trithiane
Thioacetal
Dialkylthioether
Thioether
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.39	ChemAxon
logS	-3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	50.74 m³·mol⁻¹	ChemAxon
Polarizability	19.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06v0-9800000000-d31551556b93634e61f4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-fb74d79da7fd047211db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-9200000000-3f01efed56d1760d2299	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-91412bef64559a1a91ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gb9-2900000000-b3af98b622e48cc514aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-62e5d349c3ea1f73dea5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-b566db3687515f5bb73c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-6cc262b30f73944f4f68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9000000000-2b43af85469b52dd0239	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-0f1c40ce2dfc1b8dbc90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1900000000-6a3fc6b1d95c2af14965	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uec-5900000000-dbdf83628211ae483604	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-9000000000-be75ba92beefd61e0e99	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031671

FooDB ID

FDB008331

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

16728

ChEBI ID

Not Available

PubChem Compound ID

17696

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

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

Structure for CHEM026593: 2,4,6-Trimethyl-1,3,5-trithiane