About S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate
S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate (PubChem CID 59488115) has the molecular formula C24H44O6S14
and a molecular weight of 877.55 g/mol. Its IUPAC name is S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate.
Molecular Properties
| Compound Name | S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate |
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| PubChem CID | 59488115 |
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| Molecular Formula | C24H44O6S14 |
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| Molecular Weight | 877.55 g/mol |
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| Exact Mass | 875.92 |
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| IUPAC Name | S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate |
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| SMILES | O=C(CSCCSCC(=O)SCSCSCCO)SCSCCSCS(=O)CCSCCSCC(=O)SCSCSCCO |
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| InChI | InChI=1S/C24H44O6S14/c25-1-3-35-16-39-19-42-23(28)14-32-6-5-31-11-12-44(30)21-38-10-9-37-18-41-22(27)13-33-7-8-34-15-24(29)43-20-40-17-36-4-2-26/h25-26H,1-21H2 |
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| InChIKey | LOQPQXJMCGKJCH-UHFFFAOYSA-N |
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| XLogP | 6.58 |
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| TPSA | 108.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 19 |
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| Rotatable Bonds | 34 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 877.55 |
| LogP ≤ 5 | 6.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 19 |
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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Analyze S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate?
The IUPAC name of S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate (CID 59488115) is S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate.
What is the SMILES notation for S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate?
The canonical SMILES for S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate is O=C(CSCCSCC(=O)SCSCSCCO)SCSCCSCS(=O)CCSCCSCC(=O)SCSCSCCO.
What is the InChIKey of S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate?
The InChIKey is LOQPQXJMCGKJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6S14/c25-1-3-35-16-39-19-42-23(28)14-32-6-5-31-11-12-44(30)21-38-10-9-37-18-41-22(27)13-33-7-8-34-15-24(29)43-20-40-17-36-4-2-26/h25-26H,1-21H2.
What are the key properties of S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate?
S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate has a molecular weight of 877.55 g/mol, XLogP of 6.58, 34 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate is sourced from PubChem (CID 59488115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).