About 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate
2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate (PubChem CID 58670554) has the molecular formula C27H50O10S10
and a molecular weight of 855.36 g/mol. Its IUPAC name is 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate.
Molecular Properties
| Compound Name | 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate |
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| PubChem CID | 58670554 |
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| Molecular Formula | C27H50O10S10 |
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| Molecular Weight | 855.36 g/mol |
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| Exact Mass | 854.06 |
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| IUPAC Name | 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate |
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| SMILES | O=C(CCSCSCCCOOCCSCSCCOC(=O)CCSCSCCC(=O)OCCSCSCO)OCCSCSCO |
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| InChI | InChI=1S/C27H50O10S10/c28-18-46-23-43-15-7-34-25(30)2-11-39-20-38-10-1-5-36-37-9-17-45-22-42-14-6-33-26(31)3-12-40-21-41-13-4-27(32)35-8-16-44-24-47-19-29/h28-29H,1-24H2 |
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| InChIKey | MCYDSHKLWQBHKB-UHFFFAOYSA-N |
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| XLogP | 6.14 |
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| TPSA | 137.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 38 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 855.36 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate?
The IUPAC name of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate (CID 58670554) is 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate.
What is the SMILES notation for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate?
The canonical SMILES for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate is O=C(CCSCSCCCOOCCSCSCCOC(=O)CCSCSCCC(=O)OCCSCSCO)OCCSCSCO.
What is the InChIKey of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate?
The InChIKey is MCYDSHKLWQBHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O10S10/c28-18-46-23-43-15-7-34-25(30)2-11-39-20-38-10-1-5-36-37-9-17-45-22-42-14-6-33-26(31)3-12-40-21-41-13-4-27(32)35-8-16-44-24-47-19-29/h28-29H,1-24H2.
What are the key properties of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate?
2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate has a molecular weight of 855.36 g/mol, XLogP of 6.14, 38 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate is sourced from PubChem (CID 58670554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).