Showing Compound 2,5-Dimethyl-1,4-dithiane-2,5-diol (FDB011622)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:44 UTC

Update date

2015-07-20 22:41:53 UTC

Primary ID

FDB011622

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,5-Dimethyl-1,4-dithiane-2,5-diol

Description

2,5-Dimethyl-1,4-dithiane-2,5-diol belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres. 2,5-Dimethyl-1,4-dithiane-2,5-diol is a bouillon, chicken, and lamb tasting compound. Based on a literature review very few articles have been published on 2,5-Dimethyl-1,4-dithiane-2,5-diol.

CAS Number

55704-78-4

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1,4-Dithiane-2,5-diol, 2,5-dimethyl-	biospider
2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane	HMDB
2,5-Dimethyl-2, 5-dihydroxy-1,4-dithiane	HMDB
2,5-Dimethyl-2,5-dihydroxy-1,4-dithiane	HMDB
2,5-Dimethyl-2,5-dihydroxy-P-dithiane	HMDB
2,5-Dimethyl-2,5-dihydroxy-p-dithiane	biospider
2,5-Dimethyl-P-dithiane-2,5-diol	HMDB
2,5-Dimethyl-p-dithiane-2,5-diol	biospider
2-Mercaptopropanone	HMDB
FEMA 3450	HMDB

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	18.5 g/L	ALOGPS
logP	0.02	ALOGPS
logP	0.27	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	13.21	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	46.87 m³·mol⁻¹	ChemAxon
Polarizability	18.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H12O2S2

IUPAC name

2,5-dimethyl-1,4-dithiane-2,5-diol

InChI Identifier

InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3

InChI Key

NHKIYYMFGJBOTK-UHFFFAOYSA-N

Isomeric SMILES

CC1(O)CSC(C)(O)CS1

Average Molecular Weight

180.288

Monoisotopic Molecular Weight

180.027871008

Classification

Description

Belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dithianes

Sub Class

Not Available

Direct Parent

Dithianes

Alternative Parents

Substituents

1,4-dithiane
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
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 39.97%; H 6.71%; O 17.75%; S 35.57%	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	2,5-Dimethyl-1,4-dithiane-2,5-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000f-9400000000-b87f4da582a7c9fdca27	Spectrum
Predicted GC-MS	2,5-Dimethyl-1,4-dithiane-2,5-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-08mr-9824000000-dfc0b9b751ceea8fd220	Spectrum
Predicted GC-MS	2,5-Dimethyl-1,4-dithiane-2,5-diol, 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	splash10-001i-0900000000-dbfa5225b7f6c383686a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-2900000000-dfd780264593e557ff9b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014m-5900000000-42e9680bac395304de26	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-1f8727221c53c30a72a9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052u-9000000000-e49016f48fded9a21d80	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9100000000-f9c63cfd1761de62624c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-a273145fb8de7c0a7308	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-3900000000-8897c4986d373ed91577	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ti-2900000000-afeb82d395b833cd175a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0900000000-78dddcfaa847522d2a7e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-2900000000-1e10281383704b8a8a92	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002e-9000000000-0060bd527b74f7b0e1e8	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55941

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62105

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33556

CRC / DFC (Dictionary of Food Compounds) ID

GSH84-S:GSH84-S

EAFUS ID

977

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

rw1036231

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

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

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Flavor	Citations
bouillon	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chicken	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lamb	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pork	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
savory	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.