1-Butanethiol

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 1-Butanethiol are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 1-Butanethiol?

The molecule 1-Butanethiol presents a molecular formula of C4H10S and its IUPAC name is 1-butanethiol.

1-Butanethiol is a molecule made up of a central carbon atom bonded to four other atoms – one hydrogen, one sulfur, and two other carbons. The molecule has a strong sulfur smell, similar to that of garlic or onions. It is used in the manufacture of rubber and plastics, and is also found in some types of food..

1-Butanethiol is a member of a class of molecules known as thiols. Thiols are molecules that contain a sulfur atom bonded to a carbon atom. The bond between the sulfur and carbon is known as a thioester bond. Thiols are found in a variety of different compounds, including some that are responsible for the characteristic smells of garlic and onions..

1-Butanethiol is used in the manufacture of rubber and plastics. It is also used as a flavorant in some types of food. In addition, 1-butanethiol is used in the production of some types of chemicals..

3D structure

Cartesian coordinates

Geometry of 1-Butanethiol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

1-Butanethiol WQAQPCDUOCURKW-UHFFFAOYSA-N chemical compound 2D structure molecule svg
1-Butanethiol

 

Molecule descriptors

 
IUPAC name1-butanethiol
InChI codeInChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
InChI KeyWQAQPCDUOCURKW-UHFFFAOYSA-N
SMILESSCCCC

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 name1-butanethiol
Molecular formulaC4H10S
Molecular weight90.1872
Melting point (ºC)-116
Boiling point (ºC)98
Density (g/cm3)0.840
Molar refractivity29.27
LogP1.7
Topological polar surface area38.8

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.