SDF/Mol File of 2-Methoxyphenyl isothiocyanate (C8H7NOS)
Identification of 2-Methoxyphenyl isothiocyanate Chemical Compound
| Chemical Formula | C8H7NOS |
|---|---|
| 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-Methoxyphenyl isothiocyanate 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 2-Methoxyphenyl isothiocyanate 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.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- 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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Chemical structure of 2-Methoxyphenyl isothiocyanate
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 2-Methoxyphenyl isothiocyanate
The chemical formula of 2-Methoxyphenyl isothiocyanate is given 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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InChI (IUPAC International Chemical Identifier) information of 2-Methoxyphenyl isothiocyanate
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-Methoxyphenyl isothiocyanate including the registry numbers are listed 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 2-Methoxyphenyl isothiocyanate formula? |
|---|
| C8H7NOS |
| How many atoms and what elements are included in 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 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 2-Methoxyphenyl isothiocyanate’s molar mass? |
| 165.21228 g/mol |
| What’s the SMILES structure of 2-Methoxyphenyl isothiocyanate? |
| COc1ccccc1N=C=S |
| What’s the InChI code 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 format of 2-Methoxyphenyl isothiocyanate? |
| QKAOOWJWWKWWOZ-UHFFFAOYSA-N |
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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).