Showing Compound 2-Methyl-1,3-dithiolane (FDB015033)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:36 UTC

Update date

2019-11-26 03:11:07 UTC

Primary ID

FDB015033

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methyl-1,3-dithiolane

Description

2-Methyl-1,3-dithiolane belongs to the class of organic compounds known as 1,3-dithiolanes. These are organic compounds containing a 1,3-dithiolane ring. 1,3-dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 3- ring positions. 2-Methyl-1,3-dithiolane is an alliaceous, savory, and smoky tasting compound. Based on a literature review very few articles have been published on 2-Methyl-1,3-dithiolane.

CAS Number

5616-51-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Methyl-1,3-dithiacyclopentane	HMDB
Acetaldehdye ethylene thioacetal	HMDB
FEMA 3705	HMDB
1,3-Dithiolane, 2-methyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.97 g/L	ALOGPS
logP	1.47	ALOGPS
logP	1.33	ChemAxon
logS	-2.1	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	34.24 m³·mol⁻¹	ChemAxon
Polarizability	12.78 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

2-methyl-1,3-dithiolane

InChI Identifier

InChI=1S/C4H8S2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3

InChI Key

CARJCVDELAMAEJ-UHFFFAOYSA-N

Isomeric SMILES

CC1SCCS1

Average Molecular Weight

120.236

Monoisotopic Molecular Weight

120.006741636

Classification

Description

Belongs to the class of organic compounds known as 1,3-dithiolanes. These are organic compounds containing a 1,3-dithiolane ring. 1,3-Dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dithiolanes

Sub Class

1,3-dithiolanes

Direct Parent

1,3-dithiolanes

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

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

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Bp18 75°	DFC
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	2-Methyl-1,3-dithiolane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05i3-9300000000-81c86a79c45d84fe5ac4	Spectrum
Predicted GC-MS	2-Methyl-1,3-dithiolane, 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-1900000000-270bdbc132a533523977	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-9600000000-cd469498fbc0e71eb0af	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2c22c1e3069147695863	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-9000000000-2ea3713d714bf8f9f464	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-296398224aa57bcea64d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9000000000-0c60bdfdf4bedd2f36f0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-655cfc70bd113b960af1	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9000000000-b6cb2870ae74c26d2426	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9800000000-d4d75dc6c4cb1445d040	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-3900000000-77700f7eae688c562d08	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9200000000-63fd31ccdb39062e420d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-4bdd61be5bd57eac4cd9	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

20518

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

21828

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36179

CRC / DFC (Dictionary of Food Compounds) ID

JXY32-Y:JXY32-Y

EAFUS ID

2315

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

5616-51-3

GoodScent ID

rw1037521

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
sulfur	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alliaceous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
smoky	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.
vegetable	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.