About 3-ethylsulfanylprop-1-yne
3-ethylsulfanylprop-1-yne (PubChem CID 522480) has the molecular formula C5H8S
and a molecular weight of 100.19 g/mol. Its IUPAC name is 3-ethylsulfanylprop-1-yne.
Molecular Properties
| Compound Name | 3-ethylsulfanylprop-1-yne |
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| PubChem CID | 522480 |
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| Molecular Formula | C5H8S |
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| Molecular Weight | 100.19 g/mol |
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| Exact Mass | 100.03 |
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| IUPAC Name | 3-ethylsulfanylprop-1-yne |
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| SMILES | C#CCSCC |
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| InChI | InChI=1S/C5H8S/c1-3-5-6-4-2/h1H,4-5H2,2H3 |
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| InChIKey | HGRTUSIZMXOMCD-UHFFFAOYSA-N |
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| XLogP | 1.37 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 6 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 100.19 |
| LogP ≤ 5 | 1.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-ethylsulfanylprop-1-yne?
The IUPAC name of 3-ethylsulfanylprop-1-yne (CID 522480) is 3-ethylsulfanylprop-1-yne.
What is the SMILES notation for 3-ethylsulfanylprop-1-yne?
The canonical SMILES for 3-ethylsulfanylprop-1-yne is C#CCSCC.
What is the InChIKey of 3-ethylsulfanylprop-1-yne?
The InChIKey is HGRTUSIZMXOMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8S/c1-3-5-6-4-2/h1H,4-5H2,2H3.
What are the key properties of 3-ethylsulfanylprop-1-yne?
3-ethylsulfanylprop-1-yne has a molecular weight of 100.19 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylprop-1-yne is sourced from PubChem (CID 522480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).