Home Structure This Compound
loading

Structure & Deep Data of Chemagro 5461 (C5H12ClOPS2)

Identification of Chemagro 5461 Chemical Compound

2D chemical structure image of Chemagro 5461
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

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:

2D chemical structure image of Chemagro 5461
2-dimensional (2D) chemical structure image of Chemagro 5461
3D chemical structure image of Chemagro 5461
3-dimensional (3D) chemical structure image of Chemagro 5461

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

loading image

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.


Search Another Chemical Structure

Enter another compound to search for chemical structure:

Input a chemical compound consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atom(s)

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

Deep Data Application Examples

Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:

Additional Information for Identifying Chemagro 5461 Molecule

  • 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.

  • 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.

  • 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.

  • 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.

  • 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?
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

42 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).

Subscribe to our newsletter

Join our subscribers list to get the latest news, updates and special offers delivered directly in your inbox.