Allyl Sulfide

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

What is the Allyl Sulfide?

The molecule Allyl Sulfide presents a molecular formula of C6H10S and its IUPAC name is allyl sulfide.

Allyl sulfide is an organic compound with the molecular formula C3H5S. It is a colorless liquid that has a garlic-like odor. It is insoluble in water but soluble in organic solvents. It is produced by the action of water on allyl chloride..

Allyl sulfide is used as a food additive and a flavorant. It is also used in the production of rubber and plastics..

Allyl sulfide is a member of the class of compounds known as sulfides. Sulfides are molecules that contain the sulfide ion, S2-. The sulfide ion is a Lewis acid, which means that it can accept electrons from other molecules. Allyl sulfide is a Lewis base, which means that it can donate electrons to other molecules..

Allyl sulfide is a nucleophile, which means that it can react with other molecules by donating electrons to them. Allyl sulfide is also a weak base, which means that it can react with acids to form salts..

Allyl sulfide is used as a food additive and a flavorant. It is also used in the production of rubber and plastics. Allyl sulfide is a member of the class of compounds known as sulfides. Sulfides are molecules that contain the sulfide ion, S2-. The sulfide ion is a Lewis acid, which means that it can accept electrons from other molecules. Allyl sulfide is a Lewis base, which means that it can donate electrons to other molecules. Allyl sulfide is a nucleophile, which means that it can react with other molecules by donating electrons to them. Allyl sulfide is also a weak base, which means that it can react with acids to form salts..

3D structure

Cartesian coordinates

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

2D drawing

 

Allyl Sulfide UBJVUCKUDDKUJF-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Allyl Sulfide

 

Molecule descriptors

 
IUPAC nameallyl sulfide
InChI codeInChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
InChI KeyUBJVUCKUDDKUJF-UHFFFAOYSA-N
SMILESC(=C)CSCC=C

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 nameallyl sulfide
Molecular formulaC6H10S
Molecular weight114.209
Melting point (ºC)-
Boiling point (ºC)138
Density (g/cm3)0.887
Molar refractivity37.60
LogP2.1
Topological polar surface area-

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.