About 2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate
2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate (PubChem CID 58670531) has the molecular formula C21H38O8S8
and a molecular weight of 675.06 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate.
Molecular Properties
| Compound Name | 2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate |
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| PubChem CID | 58670531 |
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| Molecular Formula | C21H38O8S8 |
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| Molecular Weight | 675.06 g/mol |
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| Exact Mass | 674.03 |
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| IUPAC Name | 2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate |
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| SMILES | O=C(CCSCSCCCS(=O)CSCSCSC(=O)CCSCSCCC(=O)OCCO)OCCO |
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| InChI | InChI=1S/C21H38O8S8/c22-5-7-28-19(24)2-10-31-14-30-9-1-13-37(27)18-35-16-34-17-36-21(26)4-12-33-15-32-11-3-20(25)29-8-6-23/h22-23H,1-18H2 |
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| InChIKey | BMVVCMHJAWZKIN-UHFFFAOYSA-N |
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| XLogP | 3.81 |
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| TPSA | 127.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 15 |
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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 | 675.06 |
| LogP ≤ 5 | 3.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 15 |
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 2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate?
The IUPAC name of 2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate (CID 58670531) is 2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate.
What is the SMILES notation for 2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate?
The canonical SMILES for 2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate is O=C(CCSCSCCCS(=O)CSCSCSC(=O)CCSCSCCC(=O)OCCO)OCCO.
What is the InChIKey of 2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate?
The InChIKey is BMVVCMHJAWZKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O8S8/c22-5-7-28-19(24)2-10-31-14-30-9-1-13-37(27)18-35-16-34-17-36-21(26)4-12-33-15-32-11-3-20(25)29-8-6-23/h22-23H,1-18H2.
What are the key properties of 2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate?
2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate has a molecular weight of 675.06 g/mol, XLogP of 3.81, 27 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[3-[3-[[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanoate is sourced from PubChem (CID 58670531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).