Structure & Deep Data of Methyl n-octyl sulfide (C9H20S)
Identification of Methyl n-octyl sulfide Chemical Compound
Chemical Formula | C9H20S |
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Molecular Weight | 160.3201 g/mol |
IUPAC Name | 1-(methylsulfanyl)octane |
SMILES String | CCCCCCCCSC |
InChI | InChI=1S/C9H20S/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3 |
InChIKey | AHCJTMBRROLNHV-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 Methyl n-octyl sulfide molecule contains a total of 29 bond(s). There are 9 non-H bond(s), 7 rotatable bond(s), and 1 sulfide(s). Images of the chemical structure of Methyl n-octyl sulfide are given below:
The 2D chemical structure image of Methyl n-octyl sulfide is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Methyl n-octyl sulfide 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 Methyl n-octyl sulfide 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 Methyl n-octyl sulfide. 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 Methyl n-octyl sulfide is provided here.
The Methyl n-octyl sulfide 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 Methyl n-octyl sulfide 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 Methyl n-octyl sulfide 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 Methyl n-octyl sulfide Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Methyl n-octyl sulfide
The SMILES string of Methyl n-octyl sulfide is CCCCCCCCSC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Methyl n-octyl sulfide.
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Structure Data File (SDF/MOL File) of Methyl n-octyl sulfide
The structure data file (SDF/MOL File) of Methyl n-octyl sulfide is available for download in the SDF page of Methyl n-octyl sulfide, which provides the information about the atoms, bonds, connectivity and coordinates of Methyl n-octyl sulfide. The Methyl n-octyl sulfide structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Methyl n-octyl sulfide
The molecular formula of Methyl n-octyl sulfide is available in chemical formula page of Methyl n-octyl sulfide, 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 Methyl n-octyl sulfide
The molecular weight of Methyl n-octyl sulfide is available in molecular weight page of Methyl n-octyl sulfide, 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 Methyl n-octyl sulfide
The Methyl n-octyl sulfide compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Methyl n-octyl sulfide including the various registry numbers, if available:
- AR-1J6085
- I09-0151
- M0379
- 1-(Methylsulfanyl)octane, AldrichCPR
- MFCD00039990
- ANW-28539
- L68L019D9G
- 1-(Methylsulfanyl)octane #
- n-octyl methyl sulfide
- Octyl methyl sulfide
- 2-Thiadecane
- methylthio-octane
- Methyl octyl sulphide
- 1-methylsulfanyloctane
- Methyln-octylsulfide
- Octane, 1-(methylthio)-
- 3698-95-1
- methyl octyl sulfide
- Methyl n-octyl sulfide
- C-51288
Methyl n-octyl sulfide Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Methyl n-octyl sulfide? |
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C9H20S |
How many atoms and what are the elements included the Methyl n-octyl sulfide molecule? |
30 atom(s) - 20 Hydrogen atom(s), 9 Carbon atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are included the Methyl n-octyl sulfide structure? |
29 bond(s) - 9 non-H bond(s), 7 rotatable bond(s), and 1 sulfide(s) |
What’s the Methyl n-octyl sulfide’s molecular weight? |
160.3201 g/mol |
What’s the SMILES code of Methyl n-octyl sulfide? |
CCCCCCCCSC |
What’s the InChI string of Methyl n-octyl sulfide? |
InChI=1S/C9H20S/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3 |
What’s the InChIKey code of Methyl n-octyl sulfide? |
AHCJTMBRROLNHV-UHFFFAOYSA-N |
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The contents of this page can freely be shared if cited as follows:
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).