Structure & Deep Data of 4-Phenylsulfanyl-butyric acid ethyl ester (C12H16O2S)
Identification of 4-Phenylsulfanyl-butyric acid ethyl ester Chemical Compound
Chemical Formula | C12H16O2S |
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Molecular Weight | 224.31924 g/mol |
IUPAC Name | ethyl 4-(phenylsulfanyl)butanoate |
SMILES String | CCOC(=O)CCCSc1ccccc1 |
InChI | InChI=1S/C12H16O2S/c1-2-14-12(13)9-6-10-15-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 |
InChIKey | QWXIGGDMJJFBKQ-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 4-Phenylsulfanyl-butyric acid ethyl ester molecule contains a total of 31 bond(s). There are 15 non-H bond(s), 7 multiple bond(s), 7 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), and 1 sulfide(s). Images of the chemical structure of 4-Phenylsulfanyl-butyric acid ethyl ester are given below:
The 2D chemical structure image of 4-Phenylsulfanyl-butyric acid ethyl ester is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 4-Phenylsulfanyl-butyric acid ethyl ester 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 4-Phenylsulfanyl-butyric acid ethyl ester 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 4-Phenylsulfanyl-butyric acid ethyl ester. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 4-Phenylsulfanyl-butyric acid ethyl ester is provided here.
The 4-Phenylsulfanyl-butyric acid ethyl ester 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 4-Phenylsulfanyl-butyric acid ethyl ester 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 4-Phenylsulfanyl-butyric acid ethyl ester 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.
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Additional Information for Identifying 4-Phenylsulfanyl-butyric acid ethyl ester Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 4-Phenylsulfanyl-butyric acid ethyl ester
The SMILES string of 4-Phenylsulfanyl-butyric acid ethyl ester is CCOC(=O)CCCSc1ccccc1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 4-Phenylsulfanyl-butyric acid ethyl ester.
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Structure Data File (SDF/MOL File) of 4-Phenylsulfanyl-butyric acid ethyl ester
The structure data file (SDF/MOL File) of 4-Phenylsulfanyl-butyric acid ethyl ester is available for download in the SDF page of 4-Phenylsulfanyl-butyric acid ethyl ester, which provides the information about the atoms, bonds, connectivity and coordinates of 4-Phenylsulfanyl-butyric acid ethyl ester. The 4-Phenylsulfanyl-butyric acid ethyl ester structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 4-Phenylsulfanyl-butyric acid ethyl ester
The molecular formula of 4-Phenylsulfanyl-butyric acid ethyl ester is available in chemical formula page of 4-Phenylsulfanyl-butyric acid ethyl ester, 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 4-Phenylsulfanyl-butyric acid ethyl ester
The molecular weight of 4-Phenylsulfanyl-butyric acid ethyl ester is available in molecular weight page of 4-Phenylsulfanyl-butyric acid ethyl ester, 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 4-Phenylsulfanyl-butyric acid ethyl ester
The 4-Phenylsulfanyl-butyric acid ethyl ester compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 4-Phenylsulfanyl-butyric acid ethyl ester including the various registry numbers, if available:
- Butanoic acid, 4-(phenylthio)-, ethyl ester
- 4-(Phenylthio)butanoic acid ethyl ester
- Ethyl 4-(phenylthio)butanoate
- 29193-72-4
- 4-Phenylsulfanyl-butyric acid ethyl ester
4-Phenylsulfanyl-butyric acid ethyl ester Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 4-Phenylsulfanyl-butyric acid ethyl ester? |
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C12H16O2S |
How many atoms and what are the elements included the 4-Phenylsulfanyl-butyric acid ethyl ester molecule? |
31 atom(s) - 16 Hydrogen atom(s), 12 Carbon atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are included the 4-Phenylsulfanyl-butyric acid ethyl ester structure? |
31 bond(s) - 15 non-H bond(s), 7 multiple bond(s), 7 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), and 1 sulfide(s) |
What’s the 4-Phenylsulfanyl-butyric acid ethyl ester’s molecular weight? |
224.31924 g/mol |
What’s the SMILES code of 4-Phenylsulfanyl-butyric acid ethyl ester? |
CCOC(=O)CCCSc1ccccc1 |
What’s the InChI string of 4-Phenylsulfanyl-butyric acid ethyl ester? |
InChI=1S/C12H16O2S/c1-2-14-12(13)9-6-10-15-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 |
What’s the InChIKey code of 4-Phenylsulfanyl-butyric acid ethyl ester? |
QWXIGGDMJJFBKQ-UHFFFAOYSA-N |
129
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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).