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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
InChIKey ABQKHKWXTUVKGF-UHFFFAOYSA-N

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.

3D chemical structure image of p-Tolyl isothiocyanate
Ball-and-stick model of p-Tolyl isothiocyanate

chemical table area

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Enter another compound to search for SDF·MOL file:

Input a chemical compound consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atom(s)

Input example for Ethanol:

  • Name: ethanol
  • CAS #: 64-17-5
  • Formula: C2H5OH
  • Smiles: CCO
  • InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
  • InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

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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:

    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 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:

    • 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

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

What’s the p-Tolyl isothiocyanate formula?
C8H7NS
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?
Cc1ccc(N=C=S)cc1
What’s the InChI code 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 format of p-Tolyl isothiocyanate?
ABQKHKWXTUVKGF-UHFFFAOYSA-N

63 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).

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