About (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate
(2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate (PubChem CID 58974178) has the molecular formula C18H28O9S3
and a molecular weight of 484.61 g/mol. Its IUPAC name is (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate.
Molecular Properties
| Compound Name | (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate |
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| PubChem CID | 58974178 |
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| Molecular Formula | C18H28O9S3 |
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| Molecular Weight | 484.61 g/mol |
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| Exact Mass | 484.09 |
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| IUPAC Name | (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate |
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| SMILES | COC(COC(=O)COCCOCC(C)=O)CSCCC(=O)OCC1CSC(=S)O1 |
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| InChI | InChI=1S/C18H28O9S3/c1-13(19)7-23-4-5-24-10-17(21)26-8-14(22-2)11-29-6-3-16(20)25-9-15-12-30-18(28)27-15/h14-15H,3-12H2,1-2H3 |
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| InChIKey | ZNEWLHLTDMISHD-UHFFFAOYSA-N |
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| XLogP | 1.25 |
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| TPSA | 106.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.61 |
| LogP ≤ 5 | 1.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate?
The IUPAC name of (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate (CID 58974178) is (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate.
What is the SMILES notation for (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate?
The canonical SMILES for (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate is COC(COC(=O)COCCOCC(C)=O)CSCCC(=O)OCC1CSC(=S)O1.
What is the InChIKey of (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate?
The InChIKey is ZNEWLHLTDMISHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O9S3/c1-13(19)7-23-4-5-24-10-17(21)26-8-14(22-2)11-29-6-3-16(20)25-9-15-12-30-18(28)27-15/h14-15H,3-12H2,1-2H3.
What are the key properties of (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate?
(2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate has a molecular weight of 484.61 g/mol, XLogP of 1.25, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate is sourced from PubChem (CID 58974178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).