ChemFOnt: Showing chemical card for Diethyl sulfide (CFc000012847)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:03 UTC

Chemfont ID

CFc000012847

Molecule Identification

Common Name

Diethyl sulfide

Definition

Diethyl sulfide is found in alcoholic beverages. Diethyl sulfide is a food additive listed in the EAFUS food Additive Database (Jan 2001). Diethyl sulfide is found in various foods and brandies. Diethyl sulfide is a food flavour ingredient. Diethyl sulfide is a clear, flammable chemical compound with a pungent garlic-like odor. It has the chemical formula C4H10S. It is prepared by treating ethanol with concentrated sulfuric acid, partially neutralizing the new solution with sodium carbonate, then distilling the resulting sodium ethyl sulfate in a solution containing potassium sulfide

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(C2H5)2S	ChEBI
1,1'-Thiobisethane	ChEBI
1-(Ethylsulfanyl)ethane	ChEBI
3-Thiapentane	ChEBI
Diethyl sulphide	ChEBI
Diethyl thioether	ChEBI
Diethylthioether	ChEBI
Ethyl monosulfide	ChEBI
Ethyl sulfide	ChEBI
Ethyl thioether	ChEBI
Ethylthioethane	ChEBI
Thioethyl ether	ChEBI
1-(Ethylsulphanyl)ethane	Generator
Ethyl monosulphide	Generator
Ethyl sulphide	Generator
Ethylsulphanylethane	Generator, HMDB
Diethyl sulfide	Generator
(C2-C7) Alkyldisulfides	HMDB
1,1'-Thiobis-ethane	HMDB
1,1'-Thiobisethane, 9ci	HMDB
1,1'-Thiodiethane	HMDB
1,1-Thiobisethane	HMDB
Diethylsulfid	HMDB
Disulfides, C2-7-alkyl	HMDB
Ethyl sulfide, 8ci	HMDB
Ethylsulfanyl-ethane	HMDB
FEMA 3825	HMDB
Sulfodor	HMDB

Chemical Formula

C₄H₁₀S

Average Molecular Weight

90.187

Monoisotopic Molecular Weight

90.05032101

IUPAC Name

(ethylsulfanyl)ethane

Traditional Name

ethyl sulfide

CAS Registry Number

352-93-2

SMILES

CCSCC

InChI Identifier

InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3

InChI Key

LJSQFQKUNVCTIA-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

ethyl sulfide (CHEBI:27710 )

Functional Ontology

Cellular substructure

Extracellular (HMDB: HMDB0031666)
Cytoplasm (HMDB: HMDB0031666)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031666)

Source

Endogenous

Endogenous (HMDB: HMDB0031666)

Plant

Plant (HMDB: HMDB0031666)

Exogenous

Food

Food (HMDB: HMDB0031666)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Vegetable

Cabbage

Cabbage (FooDB: FOOD00851)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0031666)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.87 g/L	ALOGPS
logP	2.46	ALOGPS
logP	1.73	ChemAxon
logS	-1.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	28.49 m³·mol⁻¹	ChemAxon
Polarizability	11.27 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