SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (S)-(butyl methanesulfinate) is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of (S)-(butyl methanesulfinate) molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying (S)-(butyl methanesulfinate) Molecule
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Chemical structure of (S)-(butyl methanesulfinate)
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of (S)-(butyl methanesulfinate)
The chemical 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)
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of (S)-(butyl methanesulfinate) including the registry numbers are listed below, if available:
None available.
(S)-(butyl methanesulfinate) Identification Summary Frequently Asked Questions (FAQs)
| What’s the (S)-(butyl methanesulfinate) formula? |
|---|
| C5H12O2S |
| How many atoms and what elements are included 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 kind 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 (S)-(butyl methanesulfinate)’s molar mass? |
| 136.21258 g/mol |
| What’s the SMILES structure of (S)-(butyl methanesulfinate)? |
| CCCCOS(C)=O |
| What’s the InChI code 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 format 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).