About S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate
S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate (PubChem CID 170271417) has the molecular formula C24H38O4S9
and a molecular weight of 679.17 g/mol. Its IUPAC name is S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate.
Molecular Properties
| Compound Name | S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate |
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| PubChem CID | 170271417 |
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| Molecular Formula | C24H38O4S9 |
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| Molecular Weight | 679.17 g/mol |
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| Exact Mass | 678.03 |
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| IUPAC Name | S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate |
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| SMILES | C=CC(=O)SCCSCCSCCC(=O)SCCSCCSC(=O)CCSCCSCCSC(=O)C=C |
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| InChI | InChI=1S/C24H38O4S9/c1-3-21(25)34-17-13-31-11-9-29-7-5-23(27)36-19-15-33-16-20-37-24(28)6-8-30-10-12-32-14-18-35-22(26)4-2/h3-4H,1-2,5-20H2 |
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| InChIKey | WIWDORQMDWZQHG-UHFFFAOYSA-N |
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| XLogP | 6.84 |
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| TPSA | 68.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 26 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 679.17 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Analyze S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate?
The IUPAC name of S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate (CID 170271417) is S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate.
What is the SMILES notation for S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate?
The canonical SMILES for S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate is C=CC(=O)SCCSCCSCCC(=O)SCCSCCSC(=O)CCSCCSCCSC(=O)C=C.
What is the InChIKey of S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate?
The InChIKey is WIWDORQMDWZQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4S9/c1-3-21(25)34-17-13-31-11-9-29-7-5-23(27)36-19-15-33-16-20-37-24(28)6-8-30-10-12-32-14-18-35-22(26)4-2/h3-4H,1-2,5-20H2.
What are the key properties of S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate?
S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate has a molecular weight of 679.17 g/mol, XLogP of 6.84, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate is sourced from PubChem (CID 170271417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).