Home Chemical Formula Benzyl thiocyanate

Chemical Formula of Benzyl thiocyanate (C8H7NS)

Identification of Benzyl thiocyanate Chemical Compound

2D chemical structure image of Benzyl thiocyanate
Chemical Formula C8H7NS
Molecular Weight 149.21288 g/mol
IUPAC Name (benzylsulfanyl)carbonitrile
SMILES String N#CSCc1ccccc1
InChI InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey ABNDFSOIUFLJAH-UHFFFAOYSA-N

Chemical Formula Description

The Benzyl thiocyanate 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 Benzyl thiocyanate can therefore be written as:

C8H7NS

The chemical formula of Benzyl thiocyanate 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 Benzyl thiocyanate
Ball-and-stick model of Benzyl thiocyanate

Additional Information for Identifying Benzyl thiocyanate Molecule

  • Structure Data File (SDF) of Benzyl thiocyanate

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

  • Chemical structure of Benzyl thiocyanate

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

  • Molecular weight of Benzyl thiocyanate

    The molecular weight of Benzyl thiocyanate is available in molecular weight page of Benzyl thiocyanate, 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 Benzyl thiocyanate.

  • InChI (IUPAC International Chemical Identifier) information of Benzyl thiocyanate

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Benzyl thiocyanate is:

    InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2

    It can provide a standard way to encode the molecular information of Benzyl thiocyanate 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 Benzyl thiocyanate is:

    InChIKey=ABNDFSOIUFLJAH-UHFFFAOYSA-N

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

  • Other names (synonyms) or registry numbers of Benzyl thiocyanate

    The Benzyl thiocyanate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Benzyl thiocyanate including the registry numbers is given below, if available:

    • Benzyl thiocyanate
    • 3012-37-1
    • Tropeolin
    • Thiocyanic acid, phenylmethyl ester
    • Solvat 14
    • BENZYLTHIOCYANATE
    • Thiocyanic acid, benzyl ester
    • Benzylrhodonid
    • alpha-Thiocyanatotoluene
    • Benzyl-thiocyanate
    • Thiocyanic acid benzyl ester
    • (benzylsulfanyl)carbonitrile
    • Toluene, alpha-thiocyanato-
    • phenylmethyl thiocyanate
    • .alpha.-Thiocyanatotoluene
    • Toluene, .alpha.-thiocyanato-
    • benzylthiocarbonitrile
    • thiocyanato-methyl-benzene
    • (phenylmethyl) thiocyanate
    • YX8TAO9O90
    • thiocyanic acid (phenylmethyl) ester
    • 8051AF
    • ANW-26783
    • BDBM50073737
    • MFCD00001832
    • Benzyl thiocyanate, >=95.0% (GC)
    • CAS-3012-37-1
    • A820216
    • I01-3588
    • J-017789

Benzyl thiocyanate Identification Summary Frequently Asked Questions (FAQs)

  • What’s the chemical formula of Benzyl thiocyanate?

    C8H7NS
  • How many atoms and what are they in the Benzyl thiocyanate 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 Benzyl thiocyanate structure?

    17 bond(s) – 10 non-H bond(s), 7 multiple bond(s), 2 rotatable bond(s), 1 triple bond(s), 6 aromatic bond(s), 1 six-membered ring(s) and 1 thiocyanate(s) (aliphatic)
  • What’s the molecular weight of Benzyl thiocyanate?

    149.21288 g/mol
  • What’s the SMILES string of Benzyl thiocyanate?

    N#CSCc1ccccc1
  • What’s the InChI of Benzyl thiocyanate?

    InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
  • What’s the InChIKey of Benzyl thiocyanate?

    ABNDFSOIUFLJAH-UHFFFAOYSA-N

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