SDF/Mol File of Methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate (C11H14O3S2)
Identification of Methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate Chemical Compound
![2D chemical structure image of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate](http://static.molinstincts.com/compound_common/methyl-2-4-methoxyphenyl-methyl-disulfanyl-acetate-2D-structure-CT1000000840.png)
| Chemical Formula | C11H14O3S2 |
|---|---|
| Molecular Weight | 258.35706 g/mol |
| IUPAC Name | methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate |
| SMILES String | COC(=O)CSSCc1ccc(OC)cc1 |
| InChI | InChI=1S/C11H14O3S2/c1-13-10-5-3-9(4-6-10)7-15-16-8-11(12)14-2/h3-6H,7-8H2,1-2H3 |
| InChIKey | OIEUFYGXBPSDLB-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate 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 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate 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 methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate](http://static.molinstincts.com/compound_3d/methyl-2-4-methoxyphenyl-methyl-disulfanyl-acetate-3D-structure-CT1000000840.png)
chemical table area
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate Molecule
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Chemical structure of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate is available in chemical structure page of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate, 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 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate
The molecular weight of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate is available in molecular weight page of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate, 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 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate
The chemical formula of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate is given in chemical formula page of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate, 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 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate is:
InChI=1S/C11H14O3S2/c1-13-10-5-3-9(4-6-10)7-15-16-8-11(12)14-2/h3-6H,7-8H2,1-2H3
It can provide a standard way to encode the molecular information of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate 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 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate is:
InChIKey=OIEUFYGXBPSDLB-UHFFFAOYSA-N
The InChIKey may allow easier web searches for methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate, but it needs to be linked to the full InChI to get back to the original structure of the methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate
The methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate including the registry numbers are listed below, if available:
None available.
Methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate Identification Summary Frequently Asked Questions (FAQs)
| What’s the methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate formula? |
|---|
| C11H14O3S2 |
| How many atoms and what elements are included in the methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate molecule? |
| 30 atom(s) - 14 Hydrogen atom(s), 11 Carbon atom(s), 3 Oxygen atom(s), and 2 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate structure? |
| 30 bond(s) - 16 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), 1 ether(s) (aromatic), and 1 disulfide(s) |
| What’s the methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate’s molar mass? |
| 258.35706 g/mol |
| What’s the SMILES structure of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate? |
| COC(=O)CSSCc1ccc(OC)cc1 |
| What’s the InChI code of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate? |
| InChI=1S/C11H14O3S2/c1-13-10-5-3-9(4-6-10)7-15-16-8-11(12)14-2/h3-6H,7-8H2,1-2H3 |
| What’s the InChIKey format of methyl 2-{[(4-methoxyphenyl)methyl]disulfanyl}acetate? |
| OIEUFYGXBPSDLB-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).