Home SDF/Mol File P-Tolyl isothiocyanate

SDF/Mol File 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

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of p-Tolyl isothiocyanate is available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of p-Tolyl isothiocyanate molecule. It starts with a header block, followed by "connection table“, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

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

Additional Information for Identifying P-Tolyl isothiocyanate Molecule

  • Chemical structure of p-Tolyl isothiocyanate

    By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of p-Tolyl isothiocyanate

    The chemical formula of p-Tolyl isothiocyanate is given 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.

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

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of p-Tolyl isothiocyanate is:


    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:


    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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of p-Tolyl isothiocyanate including the registry numbers are listed 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
    • 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 p-Tolyl isothiocyanate formula?
How many atoms and what elements are included in 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 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 p-Tolyl isothiocyanate’s molar mass?
149.21288 g/mol
What’s the SMILES structure of p-Tolyl isothiocyanate?
What’s the InChI code of p-Tolyl isothiocyanate?
What’s the InChIKey format of p-Tolyl isothiocyanate?

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
Please hyperlink "Mol-Instincts" to www.molinstincts.com.