Methyl Propyl Sulfide

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

What is the Methyl Propyl Sulfide?

The molecule Methyl Propyl Sulfide presents a molecular formula of C4H10S and its IUPAC name is methyl propyl sulfide.

Methyl propyl sulfide (MPS) is a molecule composed of a methyl group and a propyl sulfide group. It is a colorless liquid with a faint odor. MPS is insoluble in water but soluble in most organic solvents. It is used as a solvent and as a reagent in organic synthesis..

3D structure

Cartesian coordinates

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

2D drawing

 

Methyl Propyl Sulfide ZOASGOXWEHUTKZ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Methyl Propyl Sulfide

 

Molecule descriptors

 
IUPAC namemethyl propyl sulfide
InChI codeInChI=1S/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChI KeyZOASGOXWEHUTKZ-UHFFFAOYSA-N
SMILESS(CCC)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 namemethyl propyl sulfide
Molecular formulaC4H10S
Molecular weight90.1872
Melting point (ºC)-113
Boiling point (ºC)96
Density (g/cm3)0.840
Molar refractivity28.93
LogP1.8
Topological polar surface area63.6

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.