Home Structure P-Tolyl isothiocyanate

Structure of P-Tolyl isothiocyanate (C8H7NS)

Identification of P-Tolyl isothiocyanate Chemical Compound

2D chemical structure image of p-Tolyl isothiocyanate
Chemical Formula C8H7NS
Molecular Weight 149.21288 g/mol
IUPAC Name 1-isothiocyanato-4-methylbenzene
SMILES String Cc1ccc(N=C=S)cc1
InChI InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChIKey ABQKHKWXTUVKGF-UHFFFAOYSA-N

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The p-Tolyl isothiocyanate molecule contains a total of 17 bond(s). There are 10 non-H bond(s), 8 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s) and 1 isothiocyanate(s) (aromatic).
Images of the chemical structure of p-Tolyl isothiocyanate are given below:

2D chemical structure image of p-Tolyl isothiocyanate
2-dimensional (2D) chemical structure image of p-Tolyl isothiocyanate
3D chemical structure image of p-Tolyl isothiocyanate
3-dimensional (3D) chemical structure image of p-Tolyl isothiocyanate

The 2D chemical structure image of p-Tolyl isothiocyanate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of p-Tolyl isothiocyanate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of p-Tolyl isothiocyanate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of p-Tolyl isothiocyanate.


An Interactive 3-dimensional (3D) Visualization of P-Tolyl isothiocyanate

For a better understanding of the chemical structure, an interactive 3D visualization of p-Tolyl isothiocyanate is provided here.

The p-Tolyl isothiocyanate molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the p-Tolyl isothiocyanate molecule can be increased or decreased by scrolling the mouse wheel.

The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of p-Tolyl isothiocyanate can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to a image file.


Additional Information for Identifying P-Tolyl isothiocyanate Molecule

  • Other names (synonyms) or registry numbers of p-Tolyl isothiocyanate

    The p-Tolyl isothiocyanate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of p-Tolyl isothiocyanate including the various registry numbers, if available:

    • p-Tolyl isothiocyanate
    • 4-Methylphenyl isothiocyanate
    • 622-59-3
    • 1-Isothiocyanato-4-methylbenzene
    • p-tolylisothiocyanate
    • 4-methylphenylisothiocyanate
    • 4-Tolylisothiocyanate
    • 4-Tolyl isothiocyanate
    • Isothiocyanic acid, p-tolyl ester
    • 1-isothiocyanato-4-methyl-benzene
    • ISOTHIOCYANIC ACID, 4-TOLYL ESTER
    • Benzene, 1-isothiocyanato-4-methyl-
    • Isothiocyanic Acid p-Tolyl Ester
    • 4-methylbenzenisothiocyanate
    • 4methylphenyl isothiocyanate
    • p-Methylphenyl isothiocyanate
    • p-Tolyl isothiocyanate, 97%
    • 4-methyl-1-isothiocyanatobenzene
    • ANW-34126
    • MFCD00004813
    • RTR-021401
    • I0393
    • A833681
    • I09-2492
    • J-802145
    • J-802283
    • BBV-104603
    • C-34019

P-Tolyl isothiocyanate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of p-Tolyl isothiocyanate?
C8H7NS
How many atoms and what are the elements included the p-Tolyl isothiocyanate molecule?
17 atom(s) - 7 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s) and 1 Sulfur atom(s)
How many chemical bonds and what kind of bonds are included the p-Tolyl isothiocyanate structure?
17 bond(s) - 10 non-H bond(s), 8 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s) and 1 isothiocyanate(s) (aromatic)
What’s the p-Tolyl isothiocyanate’s molecular weight?
149.21288 g/mol
What’s the SMILES code of p-Tolyl isothiocyanate?
Cc1ccc(N=C=S)cc1
What’s the InChI string of p-Tolyl isothiocyanate?
InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
What’s the InChIKey code of p-Tolyl isothiocyanate?
ABQKHKWXTUVKGF-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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