Home Chemical Formula P-Tolyl isothiocyanate

Chemical Formula 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 Formula Description

The p-Tolyl isothiocyanate molecule contains a total of 17 atom(s). There are 7 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s) and 1 Sulfur atom(s). A chemical formula of p-Tolyl isothiocyanate can therefore be written as:

C8H7NS

The chemical formula of p-Tolyl isothiocyanate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

Ball-and-stick model of p-Tolyl isothiocyanate
Ball-and-stick model of p-Tolyl isothiocyanate

Additional Information for Identifying P-Tolyl isothiocyanate Molecule

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

    The structure data file (SDF) of p-Tolyl isothiocyanate is available for download in the SDF page of p-Tolyl isothiocyanate providing the information about the atoms, bonds, connectivity and coordinates of p-Tolyl isothiocyanate, which is not completely available in the chemical formula representation. The p-Tolyl isothiocyanate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.

  • Chemical structure of p-Tolyl isothiocyanate

    The chemical structure image of p-Tolyl isothiocyanate is available in chemical structure page of p-Tolyl isothiocyanate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of p-Tolyl isothiocyanate and the chemical bonds that hold the atoms together.

  • 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 specified in the chemical formula of p-Tolyl isothiocyanate.

  • InChI (IUPAC International Chemical Identifier) information of p-Tolyl isothiocyanate

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of p-Tolyl isothiocyanate is:

    InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3

    It can provide a standard way to encode the molecular information of p-Tolyl isothiocyanate to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of p-Tolyl isothiocyanate is:

    InChIKey=ABQKHKWXTUVKGF-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for p-Tolyl isothiocyanate, but it needs to be linked to the full InChI to get back to the original structure of the p-Tolyl isothiocyanate since the full standard InChI cannot be reconstructed from the InChIKey.

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

    The p-Tolyl isothiocyanate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of p-Tolyl isothiocyanate including the registry numbers is given below, 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

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 they in the p-Tolyl isothiocyanate structure?

    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 are they in 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 molecular weight of p-Tolyl isothiocyanate?

    149.21288 g/mol
  • What’s the SMILES string of p-Tolyl isothiocyanate?

    Cc1ccc(N=C=S)cc1
  • What’s the InChI 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 of p-Tolyl isothiocyanate?

    ABQKHKWXTUVKGF-UHFFFAOYSA-N

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