Formula of 2-Methoxyphenyl isothiocyanate (C8H7NOS)
Identification of 2-Methoxyphenyl isothiocyanate Chemical Compound
Chemical Formula | C8H7NOS |
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Molecular Weight | 165.21228 g/mol |
IUPAC Name | 1-isothiocyanato-2-methoxybenzene |
SMILES String | COc1ccccc1N=C=S |
InChI | InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3 |
InChIKey | QKAOOWJWWKWWOZ-UHFFFAOYSA-N |
Chemical Formula Description
The 2-Methoxyphenyl isothiocyanate molecule contains a total of 18 atom(s). There are 7 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), 1 Oxygen atom(s), and 1 Sulfur atom(s). A chemical formula of 2-Methoxyphenyl isothiocyanate can therefore be written as:
C8H7NOS
The chemical formula of 2-Methoxyphenyl isothiocyanate 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.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-Methoxyphenyl isothiocyanate Molecule
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Structure Data File (SDF/MOL File) of 2-Methoxyphenyl isothiocyanate
The structure data file (SDF/MOL File) of 2-Methoxyphenyl isothiocyanate is available for download in the SDF page of 2-Methoxyphenyl isothiocyanate providing the information about the atoms, bonds, connectivity and coordinates of 2-Methoxyphenyl isothiocyanate, which is not completely available in the chemical formula representation. The 2-Methoxyphenyl isothiocyanate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 2-Methoxyphenyl isothiocyanate
The chemical structure image of 2-Methoxyphenyl isothiocyanate is available in chemical structure page of 2-Methoxyphenyl isothiocyanate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 2-Methoxyphenyl isothiocyanate and the chemical bonds that hold the atoms together.
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Molecular weight of 2-Methoxyphenyl isothiocyanate
The molecular weight of 2-Methoxyphenyl isothiocyanate is available in molecular weight page of 2-Methoxyphenyl isothiocyanate, 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 2-Methoxyphenyl isothiocyanate.
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InChI (IUPAC International Chemical Identifier) information of 2-Methoxyphenyl isothiocyanate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 2-Methoxyphenyl isothiocyanate is:
InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3
It can provide a standard way to encode the molecular information of 2-Methoxyphenyl 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 2-Methoxyphenyl isothiocyanate is:
InChIKey=QKAOOWJWWKWWOZ-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-Methoxyphenyl isothiocyanate, but it needs to be linked to the full InChI to get back to the original structure of the 2-Methoxyphenyl isothiocyanate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-Methoxyphenyl isothiocyanate
The 2-Methoxyphenyl isothiocyanate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 2-Methoxyphenyl isothiocyanate including the registry numbers is given below, if available:
- T5786374
- BBV-104600
- F1915-0002
- J-802093
- I09-2722
- Z-0146
- I0512
- MFCD00011675
- Benzene,1-isothiocyanato-2-methoxy-
- ANW-13814
- 2-Methoxyphenyl isothiocyanate, 98%
- 1-Isothiocyanato-2-methoxybenzene #
- 2-isothiocyanato-1-methoxy-benzene
- HMS1785K11
- orthomethoxyphenyl isothiocyanate
- 2-methoxybenzenisothiocyanate
- Isothiocyanic Acid 2-Methoxyphenyl Ester
- 1-isothiocyanato-2-methoxy-benzene
- 2-METHOXYPHENylisoTHIOCYANATE
- o-Methoxyphenyl isothiocyanate
- Benzene, 1-isothiocyanato-2-methoxy-
- 3288-04-8
- 2-Methoxyphenyl isothiocyanate
- ZERO/008131
2-Methoxyphenyl isothiocyanate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 2-Methoxyphenyl isothiocyanate? |
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C8H7NOS |
How many atoms and what are they in the 2-Methoxyphenyl isothiocyanate structure? |
18 atom(s) - 7 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), 1 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what are they in the 2-Methoxyphenyl isothiocyanate structure? |
18 bond(s) - 11 non-H bond(s), 8 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 isothiocyanate(s) (aromatic), and 1 ether(s) (aromatic) |
What’s the molecular weight of 2-Methoxyphenyl isothiocyanate? |
165.21228 g/mol |
What’s the SMILES string of 2-Methoxyphenyl isothiocyanate? |
COc1ccccc1N=C=S |
What’s the InChI of 2-Methoxyphenyl isothiocyanate? |
InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3 |
What’s the InChIKey of 2-Methoxyphenyl isothiocyanate? |
QKAOOWJWWKWWOZ-UHFFFAOYSA-N |
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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).