Formula of (S)-(butyl methanesulfinate) (C5H12O2S)
Identification of (S)-(butyl methanesulfinate) Chemical Compound
| Chemical Formula | C5H12O2S |
|---|---|
| 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 Formula Description
The (S)-(butyl methanesulfinate) molecule contains a total of 20 atom(s). There are 12 Hydrogen atom(s), 5 Carbon atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s). A chemical formula of (S)-(butyl methanesulfinate) can therefore be written as:
C5H12O2S
The chemical formula of (S)-(butyl methanesulfinate) shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying (S)-(butyl methanesulfinate) Molecule
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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) providing the information about the atoms, bonds, connectivity and coordinates of (S)-(butyl methanesulfinate), which is not completely available in the chemical formula representation. The (S)-(butyl methanesulfinate) structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of (S)-(butyl methanesulfinate)
The chemical structure image of (S)-(butyl methanesulfinate) is available in chemical structure page of (S)-(butyl methanesulfinate), which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of (S)-(butyl methanesulfinate) and the chemical bonds that hold the atoms together.
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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 specified in the chemical formula of (S)-(butyl methanesulfinate).
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InChI (IUPAC International Chemical Identifier) information of (S)-(butyl methanesulfinate)
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of (S)-(butyl methanesulfinate) is:
InChI=1S/C5H12O2S/c1-3-4-5-7-8(2)6/h3-5H2,1-2H3/t8-/m1/s1
It can provide a standard way to encode the molecular information of (S)-(butyl methanesulfinate) 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 (S)-(butyl methanesulfinate) is:
InChIKey=JZILXNZORSRAML-MRVPVSSYSA-N
The InChIKey may allow easier web searches for (S)-(butyl methanesulfinate), but it needs to be linked to the full InChI to get back to the original structure of the (S)-(butyl methanesulfinate) since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (S)-(butyl methanesulfinate)
The (S)-(butyl methanesulfinate) compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of (S)-(butyl methanesulfinate) including the registry numbers is given below, if available:
None available.
(S)-(butyl methanesulfinate) Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of (S)-(butyl methanesulfinate)? |
|---|
| C5H12O2S |
| How many atoms and what are they in the (S)-(butyl methanesulfinate) structure? |
| 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 are they in 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 molecular weight of (S)-(butyl methanesulfinate)? |
| 136.21258 g/mol |
| What’s the SMILES string of (S)-(butyl methanesulfinate)? |
| CCCCOS(C)=O |
| What’s the InChI 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 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).