Formula of Tributylthiophosphate (C12H27O3PS)
Identification of Tributylthiophosphate Chemical Compound
| Chemical Formula | C12H27O3PS |
|---|---|
| Molecular Weight | 282.37974 g/mol |
| IUPAC Name | dibutyl butoxy(sulfanylidene)phosphonite |
| SMILES String | CCCCOP(=S)(OCCCC)OCCCC |
| InChI | InChI=1S/C12H27O3PS/c1-4-7-10-13-16(17,14-11-8-5-2)15-12-9-6-3/h4-12H2,1-3H3 |
| InChIKey | PPEZWDDRWXDXOQ-UHFFFAOYSA-N |
Chemical Formula Description
The Tributylthiophosphate molecule contains a total of 44 atom(s). There are 27 Hydrogen atom(s), 12 Carbon atom(s), 3 Oxygen atom(s), 1 Phosphorous atom(s), and 1 Sulfur atom(s). A chemical formula of Tributylthiophosphate can therefore be written as:
C12H27O3PS
The chemical formula of Tributylthiophosphate 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Tributylthiophosphate Molecule
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Structure Data File (SDF/MOL File) of Tributylthiophosphate
The structure data file (SDF/MOL File) of Tributylthiophosphate is available for download in the SDF page of Tributylthiophosphate providing the information about the atoms, bonds, connectivity and coordinates of Tributylthiophosphate, which is not completely available in the chemical formula representation. The Tributylthiophosphate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Tributylthiophosphate
The chemical structure image of Tributylthiophosphate is available in chemical structure page of Tributylthiophosphate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Tributylthiophosphate and the chemical bonds that hold the atoms together.
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Molecular weight of Tributylthiophosphate
The molecular weight of Tributylthiophosphate is available in molecular weight page of Tributylthiophosphate, 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 Tributylthiophosphate.
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InChI (IUPAC International Chemical Identifier) information of Tributylthiophosphate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Tributylthiophosphate is:
InChI=1S/C12H27O3PS/c1-4-7-10-13-16(17,14-11-8-5-2)15-12-9-6-3/h4-12H2,1-3H3
It can provide a standard way to encode the molecular information of Tributylthiophosphate 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 Tributylthiophosphate is:
InChIKey=PPEZWDDRWXDXOQ-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Tributylthiophosphate, but it needs to be linked to the full InChI to get back to the original structure of the Tributylthiophosphate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Tributylthiophosphate
The Tributylthiophosphate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Tributylthiophosphate including the registry numbers is given below, if available:
- Phosphorothioic acid, O,O,O-tributyl ester (8CI)(9CI)
- Phosphorothioic acid, O,O,O-tributyl ester
- Phosphorothioic acid,O,O-tributyl ester
- O,O,O-TRIBUTYLPHOSPHOROTHIOATE
- tributoxy(thioxo)-$l^{5}-phosphane
- Thiophosphoric acid tributyl ester
- tributoxy-sulfanylidenephosphorane
- O,O-Tributyl phosphorothioate
- O,O-Tributyl thiophosphate
- tributoxy(sulfanylidene)-
- tributylphosphorothioate
- tributoxy-sulfanylidene-phosphorane
- 12408-16-1
- Butyl phosphorothioate, ((BuO)3PS)
- 78-47-7
- O,O,O-Tributyl thiophosphate
- Phosphorothioic acid, tributyl ester
- Butyl phosphorothioate, (BuO)3PS
- Tributyl thiophosphate
- Tri-n-butyl phosphorothioate
- Tributylphosphorothionate
- O,O,O-Tributyl phosphorothioate
- Tributylthiophosphate
Tributylthiophosphate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Tributylthiophosphate? |
|---|
| C12H27O3PS |
| How many atoms and what are they in the Tributylthiophosphate structure? |
| 44 atom(s) - 27 Hydrogen atom(s), 12 Carbon atom(s), 3 Oxygen atom(s), 1 Phosphorous atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what are they in the Tributylthiophosphate structure? |
| 43 bond(s) - 16 non-H bond(s), 1 multiple bond(s), 12 rotatable bond(s), 1 double bond(s), and 1 phosphate(s)/thiophosphate(s) |
| What’s the molecular weight of Tributylthiophosphate? |
| 282.37974 g/mol |
| What’s the SMILES string of Tributylthiophosphate? |
| CCCCOP(=S)(OCCCC)OCCCC |
| What’s the InChI of Tributylthiophosphate? |
| InChI=1S/C12H27O3PS/c1-4-7-10-13-16(17,14-11-8-5-2)15-12-9-6-3/h4-12H2,1-3H3 |
| What’s the InChIKey of Tributylthiophosphate? |
| PPEZWDDRWXDXOQ-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).