SDF/Mol File of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate (C15H24O6S)
Identification of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate Chemical Compound
![2D chemical structure image of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate](http://static.molinstincts.com/compound_common/1-6-dimethyl-2S-2-methyl-2-5-methylsulfanyl-3-oxopentyl-3-2D-structure-CT1000001264.png)
| Chemical Formula | C15H24O6S |
|---|---|
| Molecular Weight | 332.41246 g/mol |
| IUPAC Name | 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate |
| SMILES String | COC(=O)CCC(=O)C(C)(CCC(=O)CCSC)C(=O)OC |
| InChI | InChI=1S/C15H24O6S/c1-15(14(19)21-3,9-7-11(16)8-10-22-4)12(17)5-6-13(18)20-2/h5-10H2,1-4H3/t15-/m0/s1 |
| InChIKey | KPNPJBWKRUQAOV-HNNXBMFYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate 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 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate 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.
![3D chemical structure image of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate](http://static.molinstincts.com/compound_3d/1-6-dimethyl-2S-2-methyl-2-5-methylsulfanyl-3-oxopentyl-3-3D-structure-CT1000001264.png)
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Additional Information for Identifying 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate Molecule
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Chemical structure of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate is available in chemical structure page of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate, 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 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate
The molecular weight of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate is available in molecular weight page of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate, 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 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate
The chemical formula of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate is given in chemical formula page of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate, 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 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate is:
InChI=1S/C15H24O6S/c1-15(14(19)21-3,9-7-11(16)8-10-22-4)12(17)5-6-13(18)20-2/h5-10H2,1-4H3/t15-/m0/s1
It can provide a standard way to encode the molecular information of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate 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 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate is:
InChIKey=KPNPJBWKRUQAOV-HNNXBMFYSA-N
The InChIKey may allow easier web searches for 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate, but it needs to be linked to the full InChI to get back to the original structure of the 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate
The 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate including the registry numbers are listed below, if available:
None available.
1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate formula? |
|---|
| C15H24O6S |
| How many atoms and what elements are included in the 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate molecule? |
| 46 atom(s) - 24 Hydrogen atom(s), 15 Carbon atom(s), 6 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate structure? |
| 45 bond(s) - 21 non-H bond(s), 4 multiple bond(s), 13 rotatable bond(s), 4 double bond(s), 2 ester(s) (aliphatic), 2 ketone(s) (aliphatic), and 1 sulfide(s) |
| What’s the 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate’s molar mass? |
| 332.41246 g/mol |
| What’s the SMILES structure of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate? |
| COC(=O)CCC(=O)C(C)(CCC(=O)CCSC)C(=O)OC |
| What’s the InChI code of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate? |
| InChI=1S/C15H24O6S/c1-15(14(19)21-3,9-7-11(16)8-10-22-4)12(17)5-6-13(18)20-2/h5-10H2,1-4H3/t15-/m0/s1 |
| What’s the InChIKey format of 1,6-dimethyl (2S)-2-methyl-2-[5-(methylsulfanyl)-3-oxopentyl]-3-oxohexanedioate? |
| KPNPJBWKRUQAOV-HNNXBMFYSA-N |
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