Formula of PETG (C14H20O5S)
Identification of PETG Chemical Compound
| Chemical Formula | C14H20O5S |
|---|---|
| Molecular Weight | 300.3706 g/mol |
| IUPAC Name | (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2-phenylethyl)sulfanyl]oxane-3,4,5-triol |
| SMILES String | OCC2OC(SCCc1ccccc1)C(O)C(O)C2O |
| InChI | InChI=1S/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14-/m1/s1 |
| InChIKey | ZNAMMSOYKPMPGC-MBJXGIAVSA-N |
Chemical Formula Description
The PETG molecule contains a total of 40 atom(s). There are 20 Hydrogen atom(s), 14 Carbon atom(s), 5 Oxygen atom(s), and 1 Sulfur atom(s). A chemical formula of PETG can therefore be written as:
C14H20O5S
The chemical formula of PETG 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 PETG Molecule
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Structure Data File (SDF/MOL File) of PETG
The structure data file (SDF/MOL File) of PETG is available for download in the SDF page of PETG providing the information about the atoms, bonds, connectivity and coordinates of PETG, which is not completely available in the chemical formula representation. The PETG structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of PETG
The chemical structure image of PETG is available in chemical structure page of PETG, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of PETG and the chemical bonds that hold the atoms together.
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Molecular weight of PETG
The molecular weight of PETG is available in molecular weight page of PETG, 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 PETG.
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InChI (IUPAC International Chemical Identifier) information of PETG
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of PETG is:
InChI=1S/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14-/m1/s1
It can provide a standard way to encode the molecular information of PETG 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 PETG is:
InChIKey=ZNAMMSOYKPMPGC-MBJXGIAVSA-N
The InChIKey may allow easier web searches for PETG, but it needs to be linked to the full InChI to get back to the original structure of the PETG since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of PETG
The PETG compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of PETG including the registry numbers is given below, if available:
- 2-phenylethyl beta-D-thiogalactopyranoside
- phenylethyl beta-d-thiogalactoside
- PETG
PETG Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of PETG? |
|---|
| C14H20O5S |
| How many atoms and what are they in the PETG structure? |
| 40 atom(s) - 20 Hydrogen atom(s), 14 Carbon atom(s), 5 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what are they in the PETG structure? |
| 41 bond(s) - 21 non-H bond(s), 6 multiple bond(s), 5 rotatable bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 4 hydroxyl group(s), 1 primary alcohol(s), 3 secondary alcohol(s), 1 ether(s) (aliphatic), and 1 sulfide(s) |
| What’s the molecular weight of PETG? |
| 300.3706 g/mol |
| What’s the SMILES string of PETG? |
| OCC2OC(SCCc1ccccc1)C(O)C(O)C2O |
| What’s the InChI of PETG? |
| InChI=1S/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14-/m1/s1 |
| What’s the InChIKey of PETG? |
| ZNAMMSOYKPMPGC-MBJXGIAVSA-N |
2980
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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).