SDF/Mol File of S-Ethyl ethanethioate (C4H8OS)
Identification of S-Ethyl ethanethioate Chemical Compound
| Chemical Formula | C4H8OS |
|---|---|
| Molecular Weight | 104.17072 g/mol |
| IUPAC Name | 1-(ethylsulfanyl)ethan-1-one |
| SMILES String | CCSC(C)=O |
| InChI | InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3 |
| InChIKey | APTGPWJUOYMUCE-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of S-Ethyl ethanethioate 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-Ethyl ethanethioate 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying S-Ethyl ethanethioate Molecule
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Chemical structure of S-Ethyl ethanethioate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of S-Ethyl ethanethioate is available in chemical structure page of S-Ethyl ethanethioate, 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-Ethyl ethanethioate
The molecular weight of S-Ethyl ethanethioate is available in molecular weight page of S-Ethyl ethanethioate, 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-Ethyl ethanethioate
The chemical formula of S-Ethyl ethanethioate is given in chemical formula page of S-Ethyl ethanethioate, 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-Ethyl ethanethioate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of S-Ethyl ethanethioate is:
InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3
It can provide a standard way to encode the molecular information of S-Ethyl ethanethioate 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-Ethyl ethanethioate is:
InChIKey=APTGPWJUOYMUCE-UHFFFAOYSA-N
The InChIKey may allow easier web searches for S-Ethyl ethanethioate, but it needs to be linked to the full InChI to get back to the original structure of the S-Ethyl ethanethioate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of S-Ethyl ethanethioate
The S-Ethyl ethanethioate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of S-Ethyl ethanethioate including the registry numbers are listed below, if available:
- 3B1-006452
- E0708
- RTR-021514
- 6E715F929W
- MFCD00015178
- ANW-34265
- 7268AF
- Ethanethioic acid,S-ethyl ester
- Ethyl thioacetate, >=98%
- CH3COSC2H5
- FEMA No. 3282
- 59094-77-8
- Acetic acid, thio-, ethyl ester
- 1-ethylsulfanylethanone
- Acetic acid, thio-, S-ethyl ester
- Ethanethioic acid S-ethyl ester
- S-Ethyl thiolacetate
- Ethyl ethanethioate
- Ethyl thiolacetate
- Ethanethioic acid, ethyl ester
- ETHANETHIOIC ACID, S-ETHYL ESTER
- 625-60-5
- S-Ethyl thioacetate
- S-Ethyl ethanethioate
S-Ethyl ethanethioate Identification Summary Frequently Asked Questions (FAQs)
| What’s the S-Ethyl ethanethioate formula? |
|---|
| C4H8OS |
| How many atoms and what elements are included in the S-Ethyl ethanethioate molecule? |
| 14 atom(s) - 8 Hydrogen atom(s), 4 Carbon atom(s), 1 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the S-Ethyl ethanethioate structure? |
| 13 bond(s) - 5 non-H bond(s), 1 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), and 1 thioester(s) (aliphatic) |
| What’s the S-Ethyl ethanethioate’s molar mass? |
| 104.17072 g/mol |
| What’s the SMILES structure of S-Ethyl ethanethioate? |
| CCSC(C)=O |
| What’s the InChI code of S-Ethyl ethanethioate? |
| InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3 |
| What’s the InChIKey format of S-Ethyl ethanethioate? |
| APTGPWJUOYMUCE-UHFFFAOYSA-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).