Structure of PETG (C14H20O5S)
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| 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 |
| Citation | CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network. |
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Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The PETG molecule contains a total of 41 bond(s). There are 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). Images of the chemical structure of PETG are given below:
The 2D chemical structure image of PETG is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of PETG are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of PETG is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of PETG. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of PETG is provided here.
The PETG molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the PETG molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of PETG can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
Search Another Chemical Structure
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Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying PETG Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of PETG
The SMILES string of PETG is OCC2OC(SCCc1ccccc1)C(O)C(O)C2O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the PETG.
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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, which provides the information about the atoms, bonds, connectivity and coordinates of PETG. The PETG structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of PETG
The molecular formula of PETG is available in chemical formula page of PETG, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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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 in the molecular formula.
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Other names (synonyms) or registry numbers of PETG
The PETG compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of PETG including the various registry numbers, 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 the elements included the PETG molecule? |
| 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 kind of bonds are included 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 PETG’s molecular weight? |
| 300.3706 g/mol |
| What’s the SMILES code of PETG? |
| OCC2OC(SCCc1ccccc1)C(O)C(O)C2O |
| What’s the InChI string 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 code of PETG? |
| ZNAMMSOYKPMPGC-MBJXGIAVSA-N |