Diethyl Sulfide

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Diethyl Sulfide are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Diethyl Sulfide?

The molecule Diethyl Sulfide presents a molecular formula of C4H10S and its IUPAC name is diethyl sulfide.

Diethyl sulfide (C2H5)2S is a colorless liquid with an unpleasant odor. It is used as a solvent and in the manufacture of pesticides, rubber, and pharmaceuticals..

Diethyl sulfide is a member of a class of compounds called thioethers. Thioethers contain a sulfur atom bonded to two carbon atoms. Diethyl sulfide is the simplest thioether..

Diethyl sulfide is a clear liquid at room temperature with a boiling point of 104°C and a melting point of -88°C. It is insoluble in water but soluble in most organic solvents..

Diethyl sulfide has a strong, unpleasant odor. It is used as a solvent and in the manufacture of pesticides, rubber, and pharmaceuticals..

Diethyl sulfide is produced by the reaction of ethyl alcohol and hydrogen sulfide..

2 C2H5OH + H2S → (C2H5)2S + 2 H2O.

Diethyl sulfide can also be prepared by the reaction of sodium sulfide and ethyl chloride..

2 NaSH + 2 C2H5Cl → (C2H5)2S + 2 NaCl + H2.

Diethyl sulfide is used as a solvent for paints, varnishes, and lacquers. It is also used in the manufacture of pesticides, rubber, and pharmaceuticals..

3D structure

Cartesian coordinates

Geometry of Diethyl Sulfide in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Diethyl Sulfide LJSQFQKUNVCTIA-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Diethyl Sulfide

 

Molecule descriptors

 
IUPAC namediethyl sulfide
InChI codeInChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3
InChI KeyLJSQFQKUNVCTIA-UHFFFAOYSA-N
SMILESS(CC)CC

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

Physico-Chemical properties

IUPAC namediethyl sulfide
Molecular formulaC4H10S
Molecular weight90.1872
Melting point (ºC)-104
Boiling point (ºC)92
Density (g/cm3)0.840
Molar refractivity28.93
LogP1.8
Topological polar surface area52.6

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.