About 1-[(E)-prop-1-enyl]sulfanylpropane
1-[(E)-prop-1-enyl]sulfanylpropane (PubChem CID 5366861) has the molecular formula C6H12S
and a molecular weight of 116.23 g/mol. Its IUPAC name is 1-[(E)-prop-1-enyl]sulfanylpropane.
Molecular Properties
| Compound Name | 1-[(E)-prop-1-enyl]sulfanylpropane |
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| PubChem CID | 5366861 |
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| Molecular Formula | C6H12S |
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| Molecular Weight | 116.23 g/mol |
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| Exact Mass | 116.07 |
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| IUPAC Name | 1-[(E)-prop-1-enyl]sulfanylpropane |
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| SMILES | C/C=C/SCCC |
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| InChI | InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+ |
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| InChIKey | RKVNNVDQIVWRNA-HWKANZROSA-N |
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| XLogP | 2.66 |
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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 | 3 |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 116.23 |
| LogP ≤ 5 | 2.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(E)-prop-1-enyl]sulfanylpropane?
The IUPAC name of 1-[(E)-prop-1-enyl]sulfanylpropane (CID 5366861) is 1-[(E)-prop-1-enyl]sulfanylpropane.
What is the SMILES notation for 1-[(E)-prop-1-enyl]sulfanylpropane?
The canonical SMILES for 1-[(E)-prop-1-enyl]sulfanylpropane is C/C=C/SCCC.
What is the InChIKey of 1-[(E)-prop-1-enyl]sulfanylpropane?
The InChIKey is RKVNNVDQIVWRNA-HWKANZROSA-N. The full InChI is InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+.
What are the key properties of 1-[(E)-prop-1-enyl]sulfanylpropane?
1-[(E)-prop-1-enyl]sulfanylpropane has a molecular weight of 116.23 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-prop-1-enyl]sulfanylpropane is sourced from PubChem (CID 5366861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).