Diethylsulfide (YMDB01672)

Identification

YMDB ID

YMDB01672

Name

Diethylsulfide

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

Diethyl sulfide, also known as diethyl thioether or (C2H5)2S, 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. Based on a literature review a significant number of articles have been published on Diethyl sulfide.

Structure

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

Synonyms

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

CAS number

352-93-2

Weight

Average: 90.187
Monoisotopic: 90.05032101

InChI Key

LJSQFQKUNVCTIA-UHFFFAOYSA-N

InChI

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

IUPAC Name

(ethylsulfanyl)ethane

Traditional IUPAC Name

ethyl sulfide

Chemical Formula

C₄H₁₀S

SMILES

CCSCC

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 )

Physical Properties

State

Liquid

Charge

Melting point

-103.9 °C

Experimental Properties

Property	Value	Reference
Water Solubility	3.13 mg/mL at 20 oC [VALVANI,SC et al. (1981)]	PhysProp
LogP	1.95 [HANSCH,C ET AL. (1995)]	PhysProp

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Not Available

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01td-9000000000-fb34a415a646adff1023	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004j-9000000000-87e7e650df07337181fe	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01td-9000000000-fb34a415a646adff1023	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004j-9000000000-87e7e650df07337181fe	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-9000000000-c1cf7f94f3f47a4afea0	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-556b177bf33cf0258b7a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-9000000000-482af8d98c0e4171d25b	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-9000000000-9c73d4627a0095a0aa5d	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01p9-9000000000-ac79f1f14670db0d41c3	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-9000000000-9184a2afd025c40f3096	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-41d52b032f01c7d5d413	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-b0b3f97e11a1f118daca	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-9000000000-80442dcbfd41e318ad0b	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-ba3bb159b48f12755a05	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01p9-9000000000-eebe8690161a3c8dcfef	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-9000000000-a8faa6dc0c4dfc899718	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-e75d23d91396774992e0	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	27710
HMDB ID	HMDB0031666
Pubchem Compound ID	9609
Kegg ID	C02272
ChemSpider ID	9233
FOODB ID	FDB008326
Wikipedia ID	Diethyl_sulfide
BioCyc ID	Not Available

Structure for #<Compound:0xa688899c>