Structure & Deep Data of Chemagro 5461 (C5H12ClOPS2)
Identification of Chemagro 5461 Chemical Compound
Chemical Formula | C5H12ClOPS2 |
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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 |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Chemagro 5461 molecule contains a total of 21 bond(s). There are 9 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), and 1 phosphonate(s) (thio-). Images of the chemical structure of Chemagro 5461 are given below:
The 2D chemical structure image of Chemagro 5461 is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Chemagro 5461 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 Chemagro 5461 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 Chemagro 5461. 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 Chemagro 5461 is provided here.
The Chemagro 5461 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 Chemagro 5461 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 Chemagro 5461 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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Additional Information for Identifying Chemagro 5461 Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Chemagro 5461
The SMILES string of Chemagro 5461 is CCSP(=O)(CCl)SCC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Chemagro 5461.
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Structure Data File (SDF/MOL File) of Chemagro 5461
The structure data file (SDF/MOL File) of Chemagro 5461 is available for download in the SDF page of Chemagro 5461, which provides the information about the atoms, bonds, connectivity and coordinates of Chemagro 5461. The Chemagro 5461 structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Chemagro 5461
The molecular formula of Chemagro 5461 is available 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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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 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 Chemagro 5461
The Chemagro 5461 compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Chemagro 5461 including the various registry numbers, 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 chemical formula of Chemagro 5461? |
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C5H12ClOPS2 |
How many atoms and what are the elements included 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 included 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 molecular weight? |
218.70464 g/mol |
What’s the SMILES code of Chemagro 5461? |
CCSP(=O)(CCl)SCC |
What’s the InChI string of Chemagro 5461? |
InChI=1S/C5H12ClOPS2/c1-3-9-8(7,5-6)10-4-2/h3-5H2,1-2H3 |
What’s the InChIKey code of Chemagro 5461? |
GOKBBGQRNIGSLG-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).