About 2-methylsulfanylnaphthalene-1-carbaldehyde
2-methylsulfanylnaphthalene-1-carbaldehyde (PubChem CID 86253288) has the molecular formula C12H10OS
and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-methylsulfanylnaphthalene-1-carbaldehyde.
Molecular Properties
| Compound Name | 2-methylsulfanylnaphthalene-1-carbaldehyde |
|---|
| PubChem CID | 86253288 |
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| Molecular Formula | C12H10OS |
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| Molecular Weight | 202.28 g/mol |
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| Exact Mass | 202.05 |
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| IUPAC Name | 2-methylsulfanylnaphthalene-1-carbaldehyde |
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| SMILES | CSc1ccc2ccccc2c1C=O |
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| InChI | InChI=1S/C12H10OS/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-8H,1H3 |
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| InChIKey | VINXQZGBCQYEBY-UHFFFAOYSA-N |
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| XLogP | 3.37 |
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| TPSA | 17.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 14 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 202.28 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methylsulfanylnaphthalene-1-carbaldehyde?
The IUPAC name of 2-methylsulfanylnaphthalene-1-carbaldehyde (CID 86253288) is 2-methylsulfanylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 2-methylsulfanylnaphthalene-1-carbaldehyde?
The canonical SMILES for 2-methylsulfanylnaphthalene-1-carbaldehyde is CSc1ccc2ccccc2c1C=O.
What is the InChIKey of 2-methylsulfanylnaphthalene-1-carbaldehyde?
The InChIKey is VINXQZGBCQYEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-8H,1H3.
What are the key properties of 2-methylsulfanylnaphthalene-1-carbaldehyde?
2-methylsulfanylnaphthalene-1-carbaldehyde has a molecular weight of 202.28 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 86253288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).