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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:41:47 UTC

Update Date

2023-02-21 17:20:09 UTC

HMDB ID

HMDB0031238

Secondary Accession Numbers

HMDB31238

Metabolite Identification

Common Name

Ethyl methyl sulfide

Description

Ethyl methyl sulfide belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Ethyl methyl sulfide is a cabbage, citrus, and coffee tasting compound. Ethyl methyl sulfide has been detected, but not quantified in, several different foods, such as evergreen blackberries (Rubus laciniatus), garden onions (Allium cepa), arabica coffees (Coffea arabica), coffee and coffee products, and green onion. This could make ethyl methyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl methyl sulfide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ethyl methyl sulphide	Generator
Ethylmethyl sulfide	MeSH
(methylthio)Ethane, 9ci	HMDB
1-(Methylsulfanyl)ethane	HMDB
2-Thiabutane	HMDB
FEMA 3860	HMDB
Methyl ethyl sulfide	HMDB
Methyl ethyl sulphide	HMDB
Methyl thioether	HMDB
Sulfide, ethyl methyl	HMDB
(Methylsulphanyl)ethane	Generator

Chemical Formula

C₃H₈S

Average Molecular Weight

76.161

Monoisotopic Molecular Weight

76.034670946

IUPAC Name

(methylsulfanyl)ethane

Traditional Name

ethyl methyl sulfide

CAS Registry Number

624-89-5

SMILES

CCSC

InChI Identifier

InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3

InChI Key

WXEHBUMAEPOYKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Dialkylthioethers

Direct Parent

Dialkylthioethers

Alternative Parents

Substituents

Dialkylthioether
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0031238)
Cytoplasm (HMDB: HMDB0031238)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031238)

Source

Endogenous

Endogenous (HMDB: HMDB0031238)

Plant

Plant (HMDB: HMDB0031238)
Coffea (HMDB: HMDB0031238)

Animal

Animal (HMDB: HMDB0031238)

Exogenous

Food

Food (HMDB: HMDB0031238)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Fruit

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Exogenous (HMDB: HMDB0031238)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031238)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-104.8 °C	Not Available
Boiling Point	65.00 to 67.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	6429 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.54	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.09 g/L	ALOGPS
logP	1.16	ALOGPS
logP	1.48	ChemAxon
logS	-1.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	23.69 m³·mol⁻¹	ChemAxon
Polarizability	9.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	112.533	31661259
DarkChem	[M-H]-	107.039	31661259
DeepCCS	[M+H]+	120.443	30932474
DeepCCS	[M-H]-	118.576	30932474
DeepCCS	[M-2H]-	153.955	30932474
DeepCCS	[M+Na]+	127.787	30932474
AllCCS	[M+H]+	118.3	32859911
AllCCS	[M+H-H2O]+	113.9	32859911
AllCCS	[M+NH4]+	122.4	32859911
AllCCS	[M+Na]+	123.6	32859911
AllCCS	[M-H]-	153.7	32859911
AllCCS	[M+Na-2H]-	160.5	32859911
AllCCS	[M+HCOO]-	167.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl methyl sulfide	CCSC	818.9	Standard polar	33892256
Ethyl methyl sulfide	CCSC	585.6	Standard non polar	33892256
Ethyl methyl sulfide	CCSC	608.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Ethyl methyl sulfide EI-B (Non-derivatized)	splash10-01r2-9000000000-a9039cc3178f977b148a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl methyl sulfide EI-B (Non-derivatized)	splash10-01r2-9000000000-a9039cc3178f977b148a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl methyl sulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-9000000000-0615e55c44d96b70181c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl methyl sulfide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 10V, Positive-QTOF	splash10-004i-9000000000-19dfdf79e62c02429fd6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 20V, Positive-QTOF	splash10-004i-9000000000-514c9f02f943f423efb6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 40V, Positive-QTOF	splash10-03fr-9000000000-b4e2333777b7c5544f07	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 10V, Negative-QTOF	splash10-0002-9000000000-3b3d9d299eee9c3ae3ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 20V, Negative-QTOF	splash10-0002-9000000000-4ccd3eeddc516709e03c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 40V, Negative-QTOF	splash10-0002-9000000000-d12a49bfe91b8c1f74ab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 10V, Positive-QTOF	splash10-004i-9000000000-185e0b6e84124d11cd61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 20V, Positive-QTOF	splash10-004i-9000000000-7e0c0350f6653a96460d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 40V, Positive-QTOF	splash10-03dj-9000000000-33b4c5a317f30ad7f5e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 10V, Negative-QTOF	splash10-004i-9000000000-e7c25eb55afb7cceba91	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 20V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 40V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003265

KNApSAcK ID

Not Available

Chemspider ID

11729

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12230

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1043811

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ethyl methyl sulfide (HMDB0031238)

MOL for HMDB0031238 (Ethyl methyl sulfide)

3D MOL for HMDB0031238 (Ethyl methyl sulfide)

3D SDF for HMDB0031238 (Ethyl methyl sulfide)

3D-SDF for HMDB0031238 (Ethyl methyl sulfide)

PDB for HMDB0031238 (Ethyl methyl sulfide)

3D PDB for HMDB0031238 (Ethyl methyl sulfide)

SMILES for HMDB0031238 (Ethyl methyl sulfide)

INCHI for HMDB0031238 (Ethyl methyl sulfide)

Structure for HMDB0031238 (Ethyl methyl sulfide)

3D Structure for HMDB0031238 (Ethyl methyl sulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra