Formula 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 |
Chemical Formula Description
The Diethyl trithiocarbonate molecule contains a total of 18 atom(s). There are 10 Hydrogen atom(s), 5 Carbon atom(s), and 3 Sulfur atom(s). A chemical formula of Diethyl trithiocarbonate can therefore be written as:
C5H10S3
The chemical formula of Diethyl trithiocarbonate 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 Diethyl trithiocarbonate Molecule
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Structure Data File (SDF/MOL File) of Diethyl trithiocarbonate
The structure data file (SDF/MOL File) of Diethyl trithiocarbonate is available for download in the SDF page of Diethyl trithiocarbonate providing the information about the atoms, bonds, connectivity and coordinates of Diethyl trithiocarbonate, which is not completely available in the chemical formula representation. The Diethyl trithiocarbonate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Diethyl trithiocarbonate
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 in the chemical formula of Diethyl trithiocarbonate 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Diethyl trithiocarbonate.
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InChI (IUPAC International Chemical Identifier) information of Diethyl trithiocarbonate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Diethyl trithiocarbonate including the registry numbers is given 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 chemical formula of Diethyl trithiocarbonate? |
|---|
| C5H10S3 |
| How many atoms and what are they in the Diethyl trithiocarbonate structure? |
| 18 atom(s) - 10 Hydrogen atom(s), 5 Carbon atom(s), and 3 Sulfur atom(s) |
| How many chemical bonds and what are they 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 molecular weight of Diethyl trithiocarbonate? |
| 166.3279 g/mol |
| What’s the SMILES string of Diethyl trithiocarbonate? |
| CCSC(=S)SCC |
| What’s the InChI of Diethyl trithiocarbonate? |
| InChI=1S/C5H10S3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3 |
| What’s the InChIKey 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).