Showing Compound 2,4,6-Triethyl-1,3,5-trithiane (FDB019979)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:43 UTC

Update date

2019-11-26 03:18:12 UTC

Primary ID

FDB019979

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

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

Description

2,4,6-Triethyl-1,3,5-trithiane 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. 2,4,6-Triethyl-1,3,5-trithiane has been detected, but not quantified in, garden onions (Allium cepa). This could make 2,4,6-triethyl-1,3,5-trithiane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4,6-Triethyl-1,3,5-trithiane.

CAS Number

53897-58-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	4.37	ALOGPS
logP	4.3	ChemAxon
logS	-4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.15 m³·mol⁻¹	ChemAxon
Polarizability	26.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H18S3

IUPAC name

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

InChI Identifier

InChI=1S/C9H18S3/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-9H,4-6H2,1-3H3

InChI Key

PHQSYHLEPPMJSU-UHFFFAOYSA-N

Isomeric SMILES

CCC1SC(CC)SC(CC)S1

Average Molecular Weight

222.434

Monoisotopic Molecular Weight

222.057062646

Classification

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

Ontology

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp13 135-160°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 48.60%; H 8.16%; S 43.25%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2,4,6-Triethyl-1,3,5-trithiane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-6920000000-38084323bd84d82a0b6d	Spectrum
Predicted GC-MS	2,4,6-Triethyl-1,3,5-trithiane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2,4,6-Triethyl-1,3,5-trithiane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1090000000-8d8240e7d1886e1a7e36	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ou-9300000000-c58749de306aceae7c0e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-d22b1e38aaa90471c9a2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fka-2910000000-9bea699e13496c352fb5	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-5dc8b465bdcdf8a8c207	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00e9-9200000000-fa246a4a12555e8333e0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-e5f6e2cdfa530ccdf754	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-6690000000-f9400aa1356825ea1c1e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-268582b661f951e297f8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2090000000-d49f464740df2f9d344c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-9850000000-707fe487ac8da0fa2717	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9580000000-1cd04d1b8420de69c5fc	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

19325505

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12487714

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40262

CRC / DFC (Dictionary of Food Compounds) ID

MHJ22-X:MHJ22-X

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Garden onion	Expected but not quantified	Not Available	Peter Hradsky, and Milan Kovac. Novel flavour components identified in the steam distillate of onion (Ailium cepa L.). Z. Lebensm Unters Forsch (1992) 195:459-462

Showing 1 to 1 of 1 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available