About 1,5-dithiacyclotetradecane-7,13-dione
1,5-dithiacyclotetradecane-7,13-dione (PubChem CID 170262145) has the molecular formula C12H20O2S2
and a molecular weight of 260.42 g/mol. Its IUPAC name is 1,5-dithiacyclotetradecane-7,13-dione.
Molecular Properties
| Compound Name | 1,5-dithiacyclotetradecane-7,13-dione |
|---|
| PubChem CID | 170262145 |
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| Molecular Formula | C12H20O2S2 |
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| Molecular Weight | 260.42 g/mol |
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| Exact Mass | 260.09 |
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| IUPAC Name | 1,5-dithiacyclotetradecane-7,13-dione |
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| SMILES | O=C1CCCCCC(=O)CSCCCSC1 |
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| InChI | InChI=1S/C12H20O2S2/c13-11-5-2-1-3-6-12(14)10-16-8-4-7-15-9-11/h1-10H2 |
|---|
| InChIKey | JPNXHGSTINKKQT-UHFFFAOYSA-N |
|---|
| XLogP | 2.95 |
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| TPSA | 34.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | |
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| Heavy Atoms | 16 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 260.42 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1,5-dithiacyclotetradecane-7,13-dione?
The IUPAC name of 1,5-dithiacyclotetradecane-7,13-dione (CID 170262145) is 1,5-dithiacyclotetradecane-7,13-dione.
What is the SMILES notation for 1,5-dithiacyclotetradecane-7,13-dione?
The canonical SMILES for 1,5-dithiacyclotetradecane-7,13-dione is O=C1CCCCCC(=O)CSCCCSC1.
What is the InChIKey of 1,5-dithiacyclotetradecane-7,13-dione?
The InChIKey is JPNXHGSTINKKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S2/c13-11-5-2-1-3-6-12(14)10-16-8-4-7-15-9-11/h1-10H2.
What are the key properties of 1,5-dithiacyclotetradecane-7,13-dione?
1,5-dithiacyclotetradecane-7,13-dione has a molecular weight of 260.42 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dithiacyclotetradecane-7,13-dione is sourced from PubChem (CID 170262145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).