Structure & Deep Data of (S)-(butyl methanesulfinate) (C5H12O2S)
Identification of (S)-(butyl methanesulfinate) Chemical Compound
Chemical Formula | C5H12O2S |
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Molecular Weight | 136.21258 g/mol |
IUPAC Name | (S)-(butyl methanesulfinate) |
SMILES String | CCCCOS(C)=O |
InChI | InChI=1S/C5H12O2S/c1-3-4-5-7-8(2)6/h3-5H2,1-2H3/t8-/m1/s1 |
InChIKey | JZILXNZORSRAML-MRVPVSSYSA-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 (S)-(butyl methanesulfinate) molecule contains a total of 19 bond(s). There are 7 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), and 1 sulfite(s) (thio-/dithio-). Images of the chemical structure of (S)-(butyl methanesulfinate) are given below:
The 2D chemical structure image of (S)-(butyl methanesulfinate) is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of (S)-(butyl methanesulfinate) 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 (S)-(butyl methanesulfinate) 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 (S)-(butyl methanesulfinate). 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 (S)-(butyl methanesulfinate) is provided here.
The (S)-(butyl methanesulfinate) 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 (S)-(butyl methanesulfinate) 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 (S)-(butyl methanesulfinate) 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 (S)-(butyl methanesulfinate) Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of (S)-(butyl methanesulfinate)
The SMILES string of (S)-(butyl methanesulfinate) is CCCCOS(C)=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the (S)-(butyl methanesulfinate).
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Structure Data File (SDF/MOL File) of (S)-(butyl methanesulfinate)
The structure data file (SDF/MOL File) of (S)-(butyl methanesulfinate) is available for download in the SDF page of (S)-(butyl methanesulfinate), which provides the information about the atoms, bonds, connectivity and coordinates of (S)-(butyl methanesulfinate). The (S)-(butyl methanesulfinate) structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of (S)-(butyl methanesulfinate)
The molecular formula of (S)-(butyl methanesulfinate) is available in chemical formula page of (S)-(butyl methanesulfinate), 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 (S)-(butyl methanesulfinate)
The molecular weight of (S)-(butyl methanesulfinate) is available in molecular weight page of (S)-(butyl methanesulfinate), 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 (S)-(butyl methanesulfinate)
The (S)-(butyl methanesulfinate) compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of (S)-(butyl methanesulfinate) including the various registry numbers, if available:
None available.
(S)-(butyl methanesulfinate) Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of (S)-(butyl methanesulfinate)? |
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C5H12O2S |
How many atoms and what are the elements included the (S)-(butyl methanesulfinate) molecule? |
20 atom(s) - 12 Hydrogen atom(s), 5 Carbon atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are included the (S)-(butyl methanesulfinate) structure? |
19 bond(s) - 7 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), and 1 sulfite(s) (thio-/dithio-) |
What’s the (S)-(butyl methanesulfinate)’s molecular weight? |
136.21258 g/mol |
What’s the SMILES code of (S)-(butyl methanesulfinate)? |
CCCCOS(C)=O |
What’s the InChI string of (S)-(butyl methanesulfinate)? |
InChI=1S/C5H12O2S/c1-3-4-5-7-8(2)6/h3-5H2,1-2H3/t8-/m1/s1 |
What’s the InChIKey code of (S)-(butyl methanesulfinate)? |
JZILXNZORSRAML-MRVPVSSYSA-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).