About 2-(4-methylthiophen-3-yl)benzaldehyde
2-(4-methylthiophen-3-yl)benzaldehyde (PubChem CID 86621083) has the molecular formula C12H10OS
and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(4-methylthiophen-3-yl)benzaldehyde.
Molecular Properties
| Compound Name | 2-(4-methylthiophen-3-yl)benzaldehyde |
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| PubChem CID | 86621083 |
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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-(4-methylthiophen-3-yl)benzaldehyde |
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| SMILES | Cc1cscc1-c1ccccc1C=O |
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| InChI | InChI=1S/C12H10OS/c1-9-7-14-8-12(9)11-5-3-2-4-10(11)6-13/h2-8H,1H3 |
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| InChIKey | HNUQUHXBKFGTHR-UHFFFAOYSA-N |
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| XLogP | 3.54 |
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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 | 3.54 |
| 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-(4-methylthiophen-3-yl)benzaldehyde?
The IUPAC name of 2-(4-methylthiophen-3-yl)benzaldehyde (CID 86621083) is 2-(4-methylthiophen-3-yl)benzaldehyde.
What is the SMILES notation for 2-(4-methylthiophen-3-yl)benzaldehyde?
The canonical SMILES for 2-(4-methylthiophen-3-yl)benzaldehyde is Cc1cscc1-c1ccccc1C=O.
What is the InChIKey of 2-(4-methylthiophen-3-yl)benzaldehyde?
The InChIKey is HNUQUHXBKFGTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS/c1-9-7-14-8-12(9)11-5-3-2-4-10(11)6-13/h2-8H,1H3.
What are the key properties of 2-(4-methylthiophen-3-yl)benzaldehyde?
2-(4-methylthiophen-3-yl)benzaldehyde has a molecular weight of 202.28 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylthiophen-3-yl)benzaldehyde is sourced from PubChem (CID 86621083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).