About (3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium
(3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium (PubChem CID 144703772) has the molecular formula C19H21S+
and a molecular weight of 281.44 g/mol. Its IUPAC name is (3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium.
Molecular Properties
| Compound Name | (3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium |
|---|
| PubChem CID | 144703772 |
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| Molecular Formula | C19H21S+ |
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| Molecular Weight | 281.44 g/mol |
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| Exact Mass | 281.14 |
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| IUPAC Name | (3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium |
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| SMILES | C=C/C=C\C=C.C[S+](c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C13H13S.C6H8/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-5-6-4-2/h2-11H,1H3;3-6H,1-2H2/q+1;/b;6-5- |
|---|
| InChIKey | LLBZBWGFACTLFW-JXGYXAOLSA-N |
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| XLogP | 5.27 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 20 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 281.44 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium?
The IUPAC name of (3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium (CID 144703772) is (3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium.
What is the SMILES notation for (3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium?
The canonical SMILES for (3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium is C=C/C=C\C=C.C[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of (3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium?
The InChIKey is LLBZBWGFACTLFW-JXGYXAOLSA-N. The full InChI is InChI=1S/C13H13S.C6H8/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-5-6-4-2/h2-11H,1H3;3-6H,1-2H2/q+1;/b;6-5-.
What are the key properties of (3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium?
(3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium has a molecular weight of 281.44 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium is sourced from PubChem (CID 144703772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).