About S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate
S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate (PubChem CID 58670573) has the molecular formula C22H40O6S9
and a molecular weight of 689.16 g/mol. Its IUPAC name is S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate.
Molecular Properties
| Compound Name | S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate |
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| PubChem CID | 58670573 |
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| Molecular Formula | C22H40O6S9 |
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| Molecular Weight | 689.16 g/mol |
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| Exact Mass | 688.03 |
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| IUPAC Name | S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate |
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| SMILES | O=C(CCSCCCS(=O)CCSCCSC(=O)CCSCCC(=O)SCCSCO)SCCSCO |
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| InChI | InChI=1S/C22H40O6S9/c23-18-32-10-13-35-20(25)2-6-29-5-1-16-37(28)17-15-31-9-12-34-21(26)3-7-30-8-4-22(27)36-14-11-33-19-24/h23-24H,1-19H2 |
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| InChIKey | GYRLAMUPIQOGKI-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 108.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 689.16 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
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-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate?
The IUPAC name of S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate (CID 58670573) is S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate.
What is the SMILES notation for S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate?
The canonical SMILES for S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate is O=C(CCSCCCS(=O)CCSCCSC(=O)CCSCCC(=O)SCCSCO)SCCSCO.
What is the InChIKey of S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate?
The InChIKey is GYRLAMUPIQOGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6S9/c23-18-32-10-13-35-20(25)2-6-29-5-1-16-37(28)17-15-31-9-12-34-21(26)3-7-30-8-4-22(27)36-14-11-33-19-24/h23-24H,1-19H2.
What are the key properties of S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate?
S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate has a molecular weight of 689.16 g/mol, XLogP of 4.64, 27 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethylsulfinyl]propylsulfanyl]propanethioate is sourced from PubChem (CID 58670573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).