SDF/Mol File of Diethyl trithiocarbonate (C5H10S3)
Identification of Diethyl trithiocarbonate Chemical Compound
| Chemical Formula | C5H10S3 |
|---|---|
| Molecular Weight | 166.3279 g/mol |
| IUPAC Name | bis(ethylsulfanyl)methanethione |
| SMILES String | CCSC(=S)SCC |
| InChI | InChI=1S/C5H10S3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3 |
| InChIKey | NRQCYLXIKLRTQE-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Diethyl trithiocarbonate 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 Diethyl trithiocarbonate 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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Search Another SDF·MOL File
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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 Diethyl trithiocarbonate Molecule
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Chemical structure of Diethyl trithiocarbonate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Diethyl trithiocarbonate is available in chemical structure page of Diethyl trithiocarbonate, 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 Diethyl trithiocarbonate
The molecular weight of Diethyl trithiocarbonate is available in molecular weight page of Diethyl trithiocarbonate, 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 Diethyl trithiocarbonate
The chemical formula of Diethyl trithiocarbonate is given in chemical formula page of Diethyl trithiocarbonate, 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 Diethyl trithiocarbonate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Diethyl trithiocarbonate is:
InChI=1S/C5H10S3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3
It can provide a standard way to encode the molecular information of Diethyl trithiocarbonate 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 Diethyl trithiocarbonate is:
InChIKey=NRQCYLXIKLRTQE-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Diethyl trithiocarbonate, but it needs to be linked to the full InChI to get back to the original structure of the Diethyl trithiocarbonate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Diethyl trithiocarbonate
The Diethyl trithiocarbonate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Diethyl trithiocarbonate including the registry numbers are listed below, if available:
- Carbonotrithioic acid, diethyl ester (9CI)
- Trithiocarbonic acid, diethyl ester
- Carbonotrithioic acid,diethyl ester
- Trithiocarbonic acid diethyl ester
- bis(ethylsulfanyl)-methanethione
- diethyltrithiocarbonate
- CARBONIC ACID, TRITHIO-, DIETHYL ESTER
- 2314-49-0
- Carbonotrithioic acid, diethyl ester
- Diethyl trithiocarbonate
Diethyl trithiocarbonate Identification Summary Frequently Asked Questions (FAQs)
| What’s the Diethyl trithiocarbonate formula? |
|---|
| C5H10S3 |
| How many atoms and what elements are included in the Diethyl trithiocarbonate molecule? |
| 18 atom(s) - 10 Hydrogen atom(s), 5 Carbon atom(s), and 3 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the Diethyl trithiocarbonate structure? |
| 17 bond(s) - 7 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), and 1 carbonate (-thio) derivative(s) |
| What’s the Diethyl trithiocarbonate’s molar mass? |
| 166.3279 g/mol |
| What’s the SMILES structure of Diethyl trithiocarbonate? |
| CCSC(=S)SCC |
| What’s the InChI code of Diethyl trithiocarbonate? |
| InChI=1S/C5H10S3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3 |
| What’s the InChIKey format of Diethyl trithiocarbonate? |
| NRQCYLXIKLRTQE-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).