SDF/Mol File of Chemagro 5461 (C5H12ClOPS2)
Identification of Chemagro 5461 Chemical Compound
| Chemical Formula | C5H12ClOPS2 |
|---|---|
| Molecular Weight | 218.70464 g/mol |
| IUPAC Name | {[(chloromethyl)(ethylsulfanyl)phosphoryl]sulfanyl}ethane |
| SMILES String | CCSP(=O)(CCl)SCC |
| InChI | InChI=1S/C5H12ClOPS2/c1-3-9-8(7,5-6)10-4-2/h3-5H2,1-2H3 |
| InChIKey | GOKBBGQRNIGSLG-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Chemagro 5461 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 Chemagro 5461 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Chemagro 5461 Molecule
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Chemical structure of Chemagro 5461
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Chemagro 5461 is available in chemical structure page of Chemagro 5461, 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 Chemagro 5461
The molecular weight of Chemagro 5461 is available in molecular weight page of Chemagro 5461, 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 Chemagro 5461
The chemical formula of Chemagro 5461 is given in chemical formula page of Chemagro 5461, 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 Chemagro 5461
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Chemagro 5461 is:
InChI=1S/C5H12ClOPS2/c1-3-9-8(7,5-6)10-4-2/h3-5H2,1-2H3
It can provide a standard way to encode the molecular information of Chemagro 5461 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 Chemagro 5461 is:
InChIKey=GOKBBGQRNIGSLG-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Chemagro 5461, but it needs to be linked to the full InChI to get back to the original structure of the Chemagro 5461 since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Chemagro 5461
The Chemagro 5461 compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Chemagro 5461 including the registry numbers are listed below, if available:
- 1-[chloromethyl(ethylsulfanyl)phosphoryl]sulfanylethane
- CHLOROMETHYL-PHOSPHONODITHIOIC ACID S,S-DIETHYL ESTER
- S,S-Diethyl(chloromethyl)phosphonodithioate
- Phosphonodithioic acid, chloromethyl-, S,S-diethyl ester
- Bis(diethylthio)chloromethyl phosphonate
- ENT 27,267
- 34491-12-8
- R-5461
- Chemagro 5461
- Chemagro R-5461
Chemagro 5461 Identification Summary Frequently Asked Questions (FAQs)
| What’s the Chemagro 5461 formula? |
|---|
| C5H12ClOPS2 |
| How many atoms and what elements are included in the Chemagro 5461 molecule? |
| 22 atom(s) - 12 Hydrogen atom(s), 5 Carbon atom(s), 1 Oxygen atom(s), 1 Phosphorous atom(s), 2 Sulfur atom(s), and 1 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are in the Chemagro 5461 structure? |
| 21 bond(s) - 9 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), and 1 phosphonate(s) (thio-) |
| What’s the Chemagro 5461’s molar mass? |
| 218.70464 g/mol |
| What’s the SMILES structure of Chemagro 5461? |
| CCSP(=O)(CCl)SCC |
| What’s the InChI code of Chemagro 5461? |
| InChI=1S/C5H12ClOPS2/c1-3-9-8(7,5-6)10-4-2/h3-5H2,1-2H3 |
| What’s the InChIKey format of Chemagro 5461? |
| GOKBBGQRNIGSLG-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).