ContaminantDB: DIETHYL SULFIDE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:00:48 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005336

Identification

Common Name

DIETHYL SULFIDE

Class

Small Molecule

Description

An ethyl sulfide compound having two ethyl groups attached to a sulfur atom.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

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 Mass

90.187 g/mol

Monoisotopic Mass

90.050 g/mol

CAS Registry Number

352-93-2

IUPAC Name

(ethylsulfanyl)ethane

Traditional Name

ethyl sulfide

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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