Structure & Deep Data 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 Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 2-Methoxyphenyl isothiocyanate molecule contains a total of 18 bond(s). There are 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). Images of the chemical structure of 2-Methoxyphenyl isothiocyanate are given below:
The 2D chemical structure image of 2-Methoxyphenyl isothiocyanate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 2-Methoxyphenyl isothiocyanate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of 2-Methoxyphenyl isothiocyanate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 2-Methoxyphenyl isothiocyanate. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 2-Methoxyphenyl isothiocyanate is provided here.
The 2-Methoxyphenyl isothiocyanate molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 2-Methoxyphenyl isothiocyanate molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 2-Methoxyphenyl isothiocyanate can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- CAS #: 64-17-5
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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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SMILES (Simplified Molecular-Input Line-Entry System) string of 2-Methoxyphenyl isothiocyanate
The SMILES string of 2-Methoxyphenyl isothiocyanate is COc1ccccc1N=C=S, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 2-Methoxyphenyl isothiocyanate.
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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, which provides the information about the atoms, bonds, connectivity and coordinates of 2-Methoxyphenyl isothiocyanate. The 2-Methoxyphenyl isothiocyanate structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 2-Methoxyphenyl isothiocyanate
The molecular formula of 2-Methoxyphenyl isothiocyanate is available in chemical formula page of 2-Methoxyphenyl isothiocyanate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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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 in the molecular formula.
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Other names (synonyms) or registry numbers of 2-Methoxyphenyl isothiocyanate
The 2-Methoxyphenyl isothiocyanate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 2-Methoxyphenyl isothiocyanate including the various registry numbers, 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 the elements included the 2-Methoxyphenyl isothiocyanate molecule? |
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 kind of bonds are included 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 2-Methoxyphenyl isothiocyanate’s molecular weight? |
165.21228 g/mol |
What’s the SMILES code of 2-Methoxyphenyl isothiocyanate? |
COc1ccccc1N=C=S |
What’s the InChI string 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 code 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).