About 3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione
3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 118490841) has the molecular formula C18H28N2O7S2
and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione.
Molecular Properties
| Compound Name | 3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione |
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| PubChem CID | 118490841 |
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| Molecular Formula | C18H28N2O7S2 |
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| Molecular Weight | 448.56 g/mol |
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| Exact Mass | 448.13 |
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| IUPAC Name | 3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione |
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| SMILES | CSC1CC(=O)N(CCOCCOCCOCCN2C(=O)CC(SC)C2=O)C1=O |
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| InChI | InChI=1S/C18H28N2O7S2/c1-28-13-11-15(21)19(17(13)23)3-5-25-7-9-27-10-8-26-6-4-20-16(22)12-14(29-2)18(20)24/h13-14H,3-12H2,1-2H3 |
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| InChIKey | KVIAILBFJHHNLP-UHFFFAOYSA-N |
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| XLogP | 0.02 |
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| TPSA | 102.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 448.56 |
| LogP ≤ 5 | 0.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione (CID 118490841) is 3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione is CSC1CC(=O)N(CCOCCOCCOCCN2C(=O)CC(SC)C2=O)C1=O.
What is the InChIKey of 3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione?
The InChIKey is KVIAILBFJHHNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O7S2/c1-28-13-11-15(21)19(17(13)23)3-5-25-7-9-27-10-8-26-6-4-20-16(22)12-14(29-2)18(20)24/h13-14H,3-12H2,1-2H3.
What are the key properties of 3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione?
3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 448.56 g/mol, XLogP of 0.02, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 118490841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).