About 5-(2-methoxyethylsulfanyl)penta-1,3-diene
5-(2-methoxyethylsulfanyl)penta-1,3-diene (PubChem CID 123949344) has the molecular formula C8H14OS
and a molecular weight of 158.27 g/mol. Its IUPAC name is 5-(2-methoxyethylsulfanyl)penta-1,3-diene.
Molecular Properties
| Compound Name | 5-(2-methoxyethylsulfanyl)penta-1,3-diene |
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| PubChem CID | 123949344 |
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| Molecular Formula | C8H14OS |
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| Molecular Weight | 158.27 g/mol |
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| Exact Mass | 158.08 |
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| IUPAC Name | 5-(2-methoxyethylsulfanyl)penta-1,3-diene |
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| SMILES | C=CC=CCSCCOC |
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| InChI | InChI=1S/C8H14OS/c1-3-4-5-7-10-8-6-9-2/h3-5H,1,6-8H2,2H3 |
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| InChIKey | JHGXGTFVHGCIBT-UHFFFAOYSA-N |
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| XLogP | 2.11 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 10 |
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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 | 158.27 |
| LogP ≤ 5 | 2.11 |
| 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': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-methoxyethylsulfanyl)penta-1,3-diene?
The IUPAC name of 5-(2-methoxyethylsulfanyl)penta-1,3-diene (CID 123949344) is 5-(2-methoxyethylsulfanyl)penta-1,3-diene.
What is the SMILES notation for 5-(2-methoxyethylsulfanyl)penta-1,3-diene?
The canonical SMILES for 5-(2-methoxyethylsulfanyl)penta-1,3-diene is C=CC=CCSCCOC.
What is the InChIKey of 5-(2-methoxyethylsulfanyl)penta-1,3-diene?
The InChIKey is JHGXGTFVHGCIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-3-4-5-7-10-8-6-9-2/h3-5H,1,6-8H2,2H3.
What are the key properties of 5-(2-methoxyethylsulfanyl)penta-1,3-diene?
5-(2-methoxyethylsulfanyl)penta-1,3-diene has a molecular weight of 158.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylsulfanyl)penta-1,3-diene is sourced from PubChem (CID 123949344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).