About 2-dec-9-enyl-1,3-dithiane
2-dec-9-enyl-1,3-dithiane (PubChem CID 12519945) has the molecular formula C14H26S2
and a molecular weight of 258.50 g/mol. Its IUPAC name is 2-dec-9-enyl-1,3-dithiane.
Molecular Properties
| Compound Name | 2-dec-9-enyl-1,3-dithiane |
|---|
| PubChem CID | 12519945 |
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| Molecular Formula | C14H26S2 |
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| Molecular Weight | 258.50 g/mol |
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| Exact Mass | 258.15 |
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| IUPAC Name | 2-dec-9-enyl-1,3-dithiane |
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| SMILES | C=CCCCCCCCCC1SCCCS1 |
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| InChI | InChI=1S/C14H26S2/c1-2-3-4-5-6-7-8-9-11-14-15-12-10-13-16-14/h2,14H,1,3-13H2 |
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| InChIKey | ONHVSVYZDBJSCI-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 16 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 258.50 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-dec-9-enyl-1,3-dithiane?
The IUPAC name of 2-dec-9-enyl-1,3-dithiane (CID 12519945) is 2-dec-9-enyl-1,3-dithiane.
What is the SMILES notation for 2-dec-9-enyl-1,3-dithiane?
The canonical SMILES for 2-dec-9-enyl-1,3-dithiane is C=CCCCCCCCCC1SCCCS1.
What is the InChIKey of 2-dec-9-enyl-1,3-dithiane?
The InChIKey is ONHVSVYZDBJSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S2/c1-2-3-4-5-6-7-8-9-11-14-15-12-10-13-16-14/h2,14H,1,3-13H2.
What are the key properties of 2-dec-9-enyl-1,3-dithiane?
2-dec-9-enyl-1,3-dithiane has a molecular weight of 258.50 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dec-9-enyl-1,3-dithiane is sourced from PubChem (CID 12519945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).