SDF/Mol File of 2-mercaptobenzooxazole-5-carboxylic acid (C8H5NO3S)
Identification of 2-mercaptobenzooxazole-5-carboxylic acid Chemical Compound
| Chemical Formula | C8H5NO3S |
|---|---|
| Molecular Weight | 195.1952 g/mol |
| IUPAC Name | 2-sulfanylidene-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid |
| SMILES String | OC(=O)c2ccc1oc(=S)[nH]c1c2 |
| InChI | InChI=1S/C8H5NO3S/c10-7(11)4-1-2-6-5(3-4)9-8(13)12-6/h1-3H,(H,9,13)(H,10,11) |
| InChIKey | GUGDWCNTMFYFRB-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-mercaptobenzooxazole-5-carboxylic acid 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-mercaptobenzooxazole-5-carboxylic acid 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.
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- 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-mercaptobenzooxazole-5-carboxylic acid Molecule
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Chemical structure of 2-mercaptobenzooxazole-5-carboxylic acid
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-mercaptobenzooxazole-5-carboxylic acid is available in chemical structure page of 2-mercaptobenzooxazole-5-carboxylic acid, 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-mercaptobenzooxazole-5-carboxylic acid
The molecular weight of 2-mercaptobenzooxazole-5-carboxylic acid is available in molecular weight page of 2-mercaptobenzooxazole-5-carboxylic acid, 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-mercaptobenzooxazole-5-carboxylic acid
The chemical formula of 2-mercaptobenzooxazole-5-carboxylic acid is given in chemical formula page of 2-mercaptobenzooxazole-5-carboxylic acid, 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-mercaptobenzooxazole-5-carboxylic acid
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-mercaptobenzooxazole-5-carboxylic acid is:
InChI=1S/C8H5NO3S/c10-7(11)4-1-2-6-5(3-4)9-8(13)12-6/h1-3H,(H,9,13)(H,10,11)
It can provide a standard way to encode the molecular information of 2-mercaptobenzooxazole-5-carboxylic acid 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-mercaptobenzooxazole-5-carboxylic acid is:
InChIKey=GUGDWCNTMFYFRB-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-mercaptobenzooxazole-5-carboxylic acid, but it needs to be linked to the full InChI to get back to the original structure of the 2-mercaptobenzooxazole-5-carboxylic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-mercaptobenzooxazole-5-carboxylic acid
The 2-mercaptobenzooxazole-5-carboxylic acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-mercaptobenzooxazole-5-carboxylic acid including the registry numbers are listed below, if available:
- 2-thioxo-2,3-dihydrobenzo[d]oxazole-5-carboxylic acid
- 5-Benzoxazolecarboxylicacid, 2,3-dihydro-2-thioxo-
- EN300-204255
- 2-MERCAPTOBENZOOXAZOLE-5-CARBOXYLICACID
- R5304
- BBV-38265210
- MFCD01995748
- AR-1E2998
- ZX-AN022555
- 2-MERCAPTO-5-BENZOOXAZOLE-CARBOXYLIC ACID
- 2-sulfanylbenzoxazole-5-carboxylic acid
- 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid
- 2-sulfanyl-1,3-benzoxazole-5-carboxylic acid
- 2-MERCAPTO-1,3-BENZOXAZOLE-5-CARBOXYLIC ACID
- 2-MERCAPTOBENZO[D]OXAZOLE-5-CARBOXYLIC ACID
- AG-205/14378040
- 2-mercaptobenzooxazole-5-carboxylic acid
- 7341-98-2
2-mercaptobenzooxazole-5-carboxylic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2-mercaptobenzooxazole-5-carboxylic acid formula? |
|---|
| C8H5NO3S |
| How many atoms and what elements are included in the 2-mercaptobenzooxazole-5-carboxylic acid molecule? |
| 18 atom(s) - 5 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), 3 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the 2-mercaptobenzooxazole-5-carboxylic acid structure? |
| 19 bond(s) - 14 non-H bond(s), 8 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 nine-membered ring(s), 1 carboxylic acid(s) (aromatic), 1 (thio-) carbamate(s) (aromatic), and 1 hydroxyl group(s) |
| What’s the 2-mercaptobenzooxazole-5-carboxylic acid’s molar mass? |
| 195.1952 g/mol |
| What’s the SMILES structure of 2-mercaptobenzooxazole-5-carboxylic acid? |
| OC(=O)c2ccc1oc(=S)[nH]c1c2 |
| What’s the InChI code of 2-mercaptobenzooxazole-5-carboxylic acid? |
| InChI=1S/C8H5NO3S/c10-7(11)4-1-2-6-5(3-4)9-8(13)12-6/h1-3H,(H,9,13)(H,10,11) |
| What’s the InChIKey format of 2-mercaptobenzooxazole-5-carboxylic acid? |
| GUGDWCNTMFYFRB-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).