Showing Compound 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane (FDB019958)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:42 UTC

Update date

2015-07-21 06:40:47 UTC

Primary ID

FDB019958

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

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

Description

2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl. 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane is a blackberry, burnt, and earthy tasting compound. Based on a literature review very few articles have been published on 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane.

CAS Number

828-26-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
1,3,5-Trithiane, 2,2,4,4,6,6-hexamethyl-	biospider
2,2,4,4,6,6-Hexamethyl-S-trithiane	HMDB
2,2,4,4,6,6-Hexamethyl-s-trithiane	biospider
2,2,4,4,6,6-Hexamethyl-S-trithiane (trithioacetone)	HMDB
2,2,4,4,6,6-Hexamethyl-s-trithiane (trithioacetone)	biospider
FEMA 3475	HMDB
Hexamethyl-1,3,5-trithiane	HMDB
Hexamethyl-S-trithiane	HMDB
Hexamethyl-s-trithiane	biospider
s-Trithiane, 2,2,4,4,6,6-hexamethyl-	biospider

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	4.47	ALOGPS
logP	3.05	ChemAxon
logS	-4.1	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	65.67 m³·mol⁻¹	ChemAxon
Polarizability	25.11 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

hexamethyl-1,3,5-trithiane

InChI Identifier

InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3

InChI Key

NBNWHQAWKFYFKI-UHFFFAOYSA-N

Isomeric SMILES

CC1(C)SC(C)(C)SC(C)(C)S1

Average Molecular Weight

222.434

Monoisotopic Molecular Weight

222.057062646

Classification

Description

Belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioacetals

Sub Class

Dithioacetals

Direct Parent

Dithioketals

Alternative Parents

Substituents

Dithioketal
Trithiane
Organoheterocyclic compound
Dialkylthioether
Thioether
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp10 105-107°	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	Mp 21.8°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-6690000000-549bce7c93cb09d5e0d3	Spectrum
Predicted GC-MS	2,2,4,4,6,6-Hexamethyl-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-0090000000-1bc2300bd57a7c240f8e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-2950000000-304c7ca9bfe07ac3168c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9630000000-ef28d9a445b8717c20bb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-1900000000-7a743ae80631852b1efb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9120000000-19c56f8ca3cb0846f010	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9100000000-ce879d0837043f3812f2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-93d04dbb86baefb90232	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2090000000-79e216838c02c9919a1c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-3090000000-f188feecafa602197ee6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0390000000-11b3e314681253cd649e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-5920000000-0c94514270a840adc4ed	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00bc-9100000000-1777dbd129d57b81f762	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

12678

ChEMBL ID

CHEMBL3187896

KEGG Compound ID

Not Available

Pubchem Compound ID

13233

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40243

CRC / DFC (Dictionary of Food Compounds) ID

MGY76-G:MGY76-G

EAFUS ID

3775

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

rw1036401

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

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Show entries

Search:

Flavor	Citations
blackberry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.