What is the molecular formula of 2-[[6-chloro-2-(trifluoromethyl)-4-quinolyl]thio]ethylammonium?

2-[[6-chloro-2-(trifluoromethyl)-4-quinolyl]thio]ethylammonium has a molecular formula of C12H11ClF3N2S+

2-[[6-chloro-2-(trifluoromethyl)-4-quinolyl]thio]ethylammonium

Q: What is the InChI Key of 2-[[6-chloro-2-(trifluoromethyl)-4-quinolyl]thio]ethylammonium molecule?

The InChI Key of 2-[[6-chloro-2-(trifluoromethyl)-4-quinolyl]thio]ethylammonium is: YYYGVVYHETUPIH-UHFFFAOYSA-O.

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 2-[[6-chloro-2-(trifluoromethyl)-4-quinolyl]thio]ethylammonium are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is 2-[[6-chloro-2-(trifluoromethyl)-4-quinolyl]thio]ethylammonium?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is 2-[[6-chloro-2-(trifluoromethyl)-4-quinolyl]thio]ethylammonium?

The molecule 2-[[6-chloro-2-(trifluoromethyl)-4-quinolyl]thio]ethylammonium presents a molecular formula of C12H11ClF3N2S+ and its IUPAC name is 2-[6-chloranyl-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium.

3D structure

Cartesian coordinates

Geometry of 2-[[6-chloro-2-(trifluoromethyl)-4-quinolyl]thio]ethylammonium in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

2-[[6-chloro-2-(trifluoromethyl)-4-quinolyl]thio]ethylammonium YYYGVVYHETUPIH-UHFFFAOYSA-O chemical compound 2D structure molecule svg — 2-[[6-chloro-2-(trifluoromethyl)-4-quinolyl]thio]ethylammonium

Molecule descriptors

IUPAC name	2-[[6-chloro-2-(trifluoromethyl)-4-quinolyl]thio]ethylammonium
InChI code	InChI=1S/C12H10ClF3N2S/c13-7-1-2-9-8(5-7)10(19-4-3-17)6-11(18-9)12(14,15)16/h1-2,5-6H,3-4,17H2/p+1
InChI Key	YYYGVVYHETUPIH-UHFFFAOYSA-O
SMILES	C1=CC2=C(C=C1Cl)C(=CC(=N2)C(F)(F)F)SCC[NH3+]

Physico-Chemical properties

IUPAC name	2-[6-chloranyl-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium
Molecular formula	C12H11ClF3N2S+
Molecular weight	307.74
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	3.3
Topological polar surface area	65.8

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

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow 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(K_ow) (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.