Showing Compound 1,3-Dithiane (FDB008046)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:54 UTC

Update date

2020-02-24 19:10:48 UTC

Primary ID

FDB008046

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,3-Dithiane

Description

1,3-Dithiane, also known as dithiane-1,3 or m-dithiane, 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. 1,3-Dithiane is an alliaceous and roasted tasting compound. 1,3-Dithiane is found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). 1,3-Dithiane has also been detected, but not quantified in, several different foods, such as onion-family vegetables, welsh onions (Allium fistulosum), green onion, garden onion (var.), and garden onions (Allium cepa). This could make 1,3-dithiane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,3-Dithiane.

CAS Number

505-23-7

Structure

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

Synonyms

Synonym	Source
1,3-Dithiacyclohexane	ChEBI
1,3-Dithian	ChEBI
Dithiane-1,3	ChEBI
m-Dithiane	ChEBI
1,3 Dithiocyclohexane	HMDB
m-Dithiane, 8ci	HMDB
M-dithiane	biospider
m-Dithiane, 8CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	1.1 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.5	ChemAxon
logS	-2	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	34 m³·mol⁻¹	ChemAxon
Polarizability	12.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H8S2

IUPAC name

1,3-dithiane

InChI Identifier

InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2

InChI Key

WQADWIOXOXRPLN-UHFFFAOYSA-N

Isomeric SMILES

C1CSCSC1

Average Molecular Weight

120.236

Monoisotopic Molecular Weight

120.006741636

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

1,3-dithiane
Thioacetal
Dialkylthioether
Thioether
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

dithiane (CHEBI:47845 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 39.96%; H 6.71%; S 53.34%	DFC
Melting Point	Mp 54°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1,3-Dithiane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9100000000-dacbe535697403557803	Spectrum
Predicted GC-MS	1,3-Dithiane, 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-0900000000-cdb9343612b598c4b21a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9200000000-92e7461dacc7b4461e87	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-534d44f8a83e1f9a5d83	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9300000000-7114756b0ee71b7e4ade	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-f92e4d4f533cf6199bf4	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00e9-9000000000-96b1eb41edf0e867d808	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-32521afe640ff743a098	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-4900000000-fd6fc020260f8f5db307	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2900000000-74b936565a210812f450	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-c08ad45f468b2367fa17	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-022i-9200000000-ebf741fd3c608a3f558a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-8c02da8f5d5b26294be7	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10019

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10451

Pubchem Substance ID

Not Available

ChEBI ID

47845

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31473

CRC / DFC (Dictionary of Food Compounds) ID

DBJ69-F:DBJ69-F

EAFUS ID

Not Available

Dr. Duke ID

1,3-DITHIANE

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

rw1147821

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
alliaceous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).