SDF/Mol File of Methyl n-octyl sulfide (C9H20S)
Identification of Methyl n-octyl sulfide Chemical Compound
| Chemical Formula | C9H20S |
|---|---|
| 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Methyl n-octyl sulfide is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of Methyl n-octyl sulfide molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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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 Methyl n-octyl sulfide Molecule
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Chemical structure of Methyl n-octyl sulfide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Methyl n-octyl sulfide is available in chemical structure page of Methyl n-octyl sulfide, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of Methyl n-octyl sulfide
The chemical formula of Methyl n-octyl sulfide is given 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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InChI (IUPAC International Chemical Identifier) information of Methyl n-octyl sulfide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Methyl n-octyl sulfide is:
InChI=1S/C9H20S/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3
It can provide a standard way to encode the molecular information of Methyl n-octyl sulfide 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 Methyl n-octyl sulfide is:
InChIKey=AHCJTMBRROLNHV-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Methyl n-octyl sulfide, but it needs to be linked to the full InChI to get back to the original structure of the Methyl n-octyl sulfide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Methyl n-octyl sulfide
The Methyl n-octyl sulfide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Methyl n-octyl sulfide including the registry numbers are listed below, 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 Methyl n-octyl sulfide formula? |
|---|
| C9H20S |
| How many atoms and what elements are included in 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 in 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 molar mass? |
| 160.3201 g/mol |
| What’s the SMILES structure of Methyl n-octyl sulfide? |
| CCCCCCCCSC |
| What’s the InChI code 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 format of Methyl n-octyl sulfide? |
| AHCJTMBRROLNHV-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).