SDF/Mol File of P-Tolyl isothiocyanate (C8H7NS)
Identification of P-Tolyl isothiocyanate Chemical Compound
Chemical Formula | C8H7NS |
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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.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
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
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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.
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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.
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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.
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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.
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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? |
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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 |
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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).