Structure & Deep Data of P-Tolyl isothiocyanate (C8H7NS)

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:

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. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying P-Tolyl isothiocyanate Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of p-Tolyl isothiocyanate

  The SMILES string of p-Tolyl isothiocyanate is Cc1ccc(N=C=S)cc1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the p-Tolyl isothiocyanate.

• Structure Data File (SDF/MOL File) of p-Tolyl isothiocyanate

  The structure data file (SDF/MOL File) of p-Tolyl isothiocyanate is available for download in the SDF page of p-Tolyl isothiocyanate, which provides the information about the atoms, bonds, connectivity and coordinates of p-Tolyl isothiocyanate. The p-Tolyl isothiocyanate structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of p-Tolyl isothiocyanate

  The molecular formula of p-Tolyl isothiocyanate is available in chemical formula page of p-Tolyl isothiocyanate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of p-Tolyl isothiocyanate

  The molecular weight of p-Tolyl isothiocyanate is available in molecular weight page of p-Tolyl isothiocyanate, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• 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:

  • C-34019
  • BBV-104603
  • J-802283
  • J-802145
  • I09-2492
  • A833681
  • I0393
  • RTR-021401
  • MFCD00004813
  • ANW-34126

  • 4-methyl-1-isothiocyanatobenzene
  • p-Tolyl isothiocyanate, 97%
  • p-Methylphenyl isothiocyanate
  • 4methylphenyl isothiocyanate
  • 4-methylbenzenisothiocyanate
  • Isothiocyanic Acid p-Tolyl Ester
  • Benzene, 1-isothiocyanato-4-methyl-
  • ISOTHIOCYANIC ACID, 4-TOLYL ESTER
  • 1-isothiocyanato-4-methyl-benzene
  • Isothiocyanic acid, p-tolyl ester

  • 4-Tolyl isothiocyanate
  • 4-Tolylisothiocyanate
  • 4-methylphenylisothiocyanate
  • p-tolylisothiocyanate
  • 622-59-3
  • 4-Methylphenyl isothiocyanate
  • p-Tolyl isothiocyanate

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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

114 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).