Molecular Weight 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 |
Molecular Weight Description
The (S)-(butyl methanesulfinate) molecule consists of 12 Hydrogen atom(s), 5 Carbon atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s) - a total of 20 atom(s). The molecular weight of (S)-(butyl methanesulfinate) is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 136.21258 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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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), which provides the information on atoms, bonds, connectivity and coordinates of (S)-(butyl methanesulfinate). The (S)-(butyl methanesulfinate) structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of (S)-(butyl methanesulfinate)
The molecular structure image of (S)-(butyl methanesulfinate) is available in chemical structure page of (S)-(butyl methanesulfinate), which provides the molecular geometry information, i.e., the spatial arrangement of atoms in (S)-(butyl methanesulfinate) and the chemical bonds that hold the atoms together.
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Chemical formula of (S)-(butyl methanesulfinate)
The molecular formula of (S)-(butyl methanesulfinate) is given 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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InChI (IUPAC International Chemical Identifier) information of (S)-(butyl methanesulfinate)
In addition to the molecular weight information, the structural information of (S)-(butyl methanesulfinate) in a textual expression is available via InChi. The full standard InChI of (S)-(butyl methanesulfinate) is given below:
InChI=1S/C5H12O2S/c1-3-4-5-7-8(2)6/h3-5H2,1-2H3/t8-/m1/s1
It can provide a 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
It may allow easier web searches for (S)-(butyl methanesulfinate). The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the (S)-(butyl methanesulfinate) as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (S)-(butyl methanesulfinate)
There may be different names of the (S)-(butyl methanesulfinate) compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
None available.
(S)-(butyl methanesulfinate) Identification Summary Frequently Asked Questions (FAQs)
What’s the formula of (S)-(butyl methanesulfinate)? |
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C5H12O2S |
How many atoms and what are the elements in 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 types of bonds are 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 molar mass of (S)-(butyl methanesulfinate)? |
136.21258 g/mol |
What’s the SMILES format of (S)-(butyl methanesulfinate)? |
CCCCOS(C)=O |
What’s the InChI format 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 string 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).