Molecular Weight of Benzyl thiocyanate (C8H7NS)
Identification of Benzyl thiocyanate Chemical Compound
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 |
Molecular Weight Description
The Benzyl thiocyanate molecule consists of 7 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), and 1 Sulfur atom(s) - a total of 17 atom(s). The molecular weight of Benzyl thiocyanate is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 149.21288 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Benzyl thiocyanate Molecule
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Structure Data File (SDF/MOL File) of Benzyl thiocyanate
The structure data file (SDF/MOL File) of Benzyl thiocyanate is available for download in the SDF page of Benzyl thiocyanate, which provides the information on atoms, bonds, connectivity and coordinates of Benzyl thiocyanate. The Benzyl thiocyanate structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of Benzyl thiocyanate
The molecular structure image of Benzyl thiocyanate is available in chemical structure page of Benzyl thiocyanate, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in Benzyl thiocyanate and the chemical bonds that hold the atoms together.
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Chemical formula of Benzyl thiocyanate
The molecular 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.
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InChI (IUPAC International Chemical Identifier) information of Benzyl thiocyanate
In addition to the molecular weight information, the structural information of Benzyl thiocyanate in a textual expression is available via InChi. The full standard InChI of Benzyl thiocyanate is given below:
InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
It can provide a 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
It may allow easier web searches for Benzyl thiocyanate. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the Benzyl thiocyanate as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Benzyl thiocyanate
There may be different names of the Benzyl thiocyanate compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- EN300-127576
- J-017789
- I01-3588
- A820216
- CAS-3012-37-1
- Benzyl thiocyanate, >=95.0% (GC)
- MFCD00001832
- BDBM50073737
- ANW-26783
- 8051AF
- thiocyanic acid (phenylmethyl) ester
- YX8TAO9O90
- (phenylmethyl) thiocyanate
- thiocyanato-methyl-benzene
- benzylthiocarbonitrile
- Toluene, .alpha.-thiocyanato-
- .alpha.-Thiocyanatotoluene
- phenylmethyl thiocyanate
- Toluene, alpha-thiocyanato-
- Thiocyanic acid benzyl ester
- Benzyl-thiocyanate
- alpha-Thiocyanatotoluene
- Benzylrhodonid
- Thiocyanic acid, benzyl ester
- BENZYLTHIOCYANATE
- Solvat 14
- Thiocyanic acid, phenylmethyl ester
- Tropeolin
- 3012-37-1
- Benzyl thiocyanate
Benzyl thiocyanate Identification Summary Frequently Asked Questions (FAQs)
What’s the formula of Benzyl thiocyanate? |
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C8H7NS |
How many atoms and what are the elements 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 types 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 molar mass of Benzyl thiocyanate? |
149.21288 g/mol |
What’s the SMILES format of Benzyl thiocyanate? |
N#CSCc1ccccc1 |
What’s the InChI format of Benzyl thiocyanate? |
InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2 |
What’s the InChIKey string of Benzyl thiocyanate? |
ABNDFSOIUFLJAH-UHFFFAOYSA-N |
237
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).