About S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate
S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate (PubChem CID 58670574) has the molecular formula C25H48O6S14
and a molecular weight of 893.59 g/mol. Its IUPAC name is S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate.
Molecular Properties
| Compound Name | S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate |
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| PubChem CID | 58670574 |
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| Molecular Formula | C25H48O6S14 |
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| Molecular Weight | 893.59 g/mol |
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| Exact Mass | 891.95 |
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| IUPAC Name | S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate |
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| SMILES | O=C(CCSCSCCCS(=O)CSCSCO)SCCSCSCCS(=O)CCCSCSCCC(=O)SCSCSCO |
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| InChI | InChI=1S/C25H48O6S14/c26-15-38-20-40-22-43-25(29)4-8-35-17-32-5-1-12-44(30)14-11-37-19-36-9-10-42-24(28)3-7-34-18-33-6-2-13-45(31)23-41-21-39-16-27/h26-27H,1-23H2 |
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| InChIKey | FXNJXFHHIGIJPH-UHFFFAOYSA-N |
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| XLogP | 7.50 |
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| TPSA | 108.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 36 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 893.59 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate?
The IUPAC name of S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate (CID 58670574) is S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate.
What is the SMILES notation for S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate?
The canonical SMILES for S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate is O=C(CCSCSCCCS(=O)CSCSCO)SCCSCSCCS(=O)CCCSCSCCC(=O)SCSCSCO.
What is the InChIKey of S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate?
The InChIKey is FXNJXFHHIGIJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O6S14/c26-15-38-20-40-22-43-25(29)4-8-35-17-32-5-1-12-44(30)14-11-37-19-36-9-10-42-24(28)3-7-34-18-33-6-2-13-45(31)23-41-21-39-16-27/h26-27H,1-23H2.
What are the key properties of S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate?
S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate has a molecular weight of 893.59 g/mol, XLogP of 7.50, 36 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate is sourced from PubChem (CID 58670574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).