Download Structure Data File(SDF/Mol File) 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

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of Benzyl thiocyanate 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 Benzyl thiocyanate 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 Benzyl thiocyanate
Ball-and-stick model of Benzyl thiocyanate

Additional Information for Identifying Benzyl thiocyanate Molecule

  • Chemical structure of Benzyl thiocyanate

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

  • Chemical formula of Benzyl thiocyanate

    The chemical formula of Benzyl thiocyanate is given in chemical formula page of Benzyl thiocyanate, 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 Benzyl thiocyanate

    An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of Benzyl thiocyanate including the registry numbers are listed 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
    • EN300-127576

Benzyl thiocyanate Identification Summary Frequently Asked Questions (FAQs)

  • What’s the Benzyl thiocyanate formula?

    C8H7NS
  • How many atoms and what elements are included in the Benzyl thiocyanate 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 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 Benzyl thiocyanate’s molar mass?

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

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

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

    ABNDFSOIUFLJAH-UHFFFAOYSA-N

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