Phenyl Isothiocyanate

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

What is the Phenyl Isothiocyanate?

The molecule Phenyl Isothiocyanate presents a molecular formula of C7H5NS and its IUPAC name is phenyl isothiocyanate.

Phenyl isothiocyanate (also known as PITC or PI) is a colorless, oily liquid with a pungent, garlic-like odor. It is a natural product of many plants, including mustard, horseradish, and wasabi, and is also produced synthetically..

Phenyl isothiocyanate is used as a food additive and flavoring agent, and has a wide range of other applications. It is used as a pesticide, herbicide, and insecticide, and is also a potent insect repellent..

Phenyl isothiocyanate is a strong irritant and can cause skin and eye irritation. Ingestion of phenyl isothiocyanate can cause gastrointestinal irritation and vomiting..

Phenyl isothiocyanate is a cancer-causing agent in animals, and lies as a possible human carcinogen by the International Agency for Research on Cancer..

3D structure

Cartesian coordinates

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

2D drawing

 

Phenyl Isothiocyanate QKFJKGMPGYROCL-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Phenyl Isothiocyanate

 

Molecule descriptors

 
IUPAC namephenyl isothiocyanate
InChI codeInChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
InChI KeyQKFJKGMPGYROCL-UHFFFAOYSA-N
SMILESC(=Nc1ccccc1)=S

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 namephenyl isothiocyanate
Molecular formulaC7H5NS
Molecular weight135.186
Melting point (ºC)-
Boiling point (ºC)221
Density (g/cm3)1.130
Molar refractivity41.13
LogP2.4
Topological polar surface area12.0

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.