About 2-chloro-4-(chloromethyl)-1,3-thiazole
2-chloro-4-(chloromethyl)-1,3-thiazole (PubChem CID 10920899) has the molecular formula C4H3Cl2NS
and a molecular weight of 168.05 g/mol. Its IUPAC name is 2-chloro-4-(chloromethyl)-1,3-thiazole.
Molecular Properties
| Compound Name | 2-chloro-4-(chloromethyl)-1,3-thiazole |
|---|
| PubChem CID | 10920899 |
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| Molecular Formula | C4H3Cl2NS |
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| Molecular Weight | 168.05 g/mol |
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| Exact Mass | 166.94 |
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| IUPAC Name | 2-chloro-4-(chloromethyl)-1,3-thiazole |
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| SMILES | ClCc1csc(Cl)n1 |
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| InChI | InChI=1S/C4H3Cl2NS/c5-1-3-2-8-4(6)7-3/h2H,1H2 |
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| InChIKey | HKVYINROOPCUIP-UHFFFAOYSA-N |
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| XLogP | 2.54 |
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| TPSA | 12.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 8 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 168.05 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-chloro-4-(chloromethyl)-1,3-thiazole (CID 10920899) is 2-chloro-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-chloro-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-chloro-4-(chloromethyl)-1,3-thiazole is ClCc1csc(Cl)n1.
What is the InChIKey of 2-chloro-4-(chloromethyl)-1,3-thiazole?
The InChIKey is HKVYINROOPCUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl2NS/c5-1-3-2-8-4(6)7-3/h2H,1H2.
What are the key properties of 2-chloro-4-(chloromethyl)-1,3-thiazole?
2-chloro-4-(chloromethyl)-1,3-thiazole has a molecular weight of 168.05 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 10920899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).