About 2-chloro-5-pentyl-1,3,4-thiadiazole
2-chloro-5-pentyl-1,3,4-thiadiazole (PubChem CID 63386170) has the molecular formula C7H11ClN2S
and a molecular weight of 190.70 g/mol. Its IUPAC name is 2-chloro-5-pentyl-1,3,4-thiadiazole.
Molecular Properties
| Compound Name | 2-chloro-5-pentyl-1,3,4-thiadiazole |
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| PubChem CID | 63386170 |
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| Molecular Formula | C7H11ClN2S |
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| Molecular Weight | 190.70 g/mol |
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| Exact Mass | 190.03 |
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| IUPAC Name | 2-chloro-5-pentyl-1,3,4-thiadiazole |
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| SMILES | CCCCCc1nnc(Cl)s1 |
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| InChI | InChI=1S/C7H11ClN2S/c1-2-3-4-5-6-9-10-7(8)11-6/h2-5H2,1H3 |
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| InChIKey | HHCOIHGWVRGZHV-UHFFFAOYSA-N |
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| XLogP | 2.92 |
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| TPSA | 25.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 11 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 190.70 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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 2-chloro-5-pentyl-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-pentyl-1,3,4-thiadiazole (CID 63386170) is 2-chloro-5-pentyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-pentyl-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-pentyl-1,3,4-thiadiazole is CCCCCc1nnc(Cl)s1.
What is the InChIKey of 2-chloro-5-pentyl-1,3,4-thiadiazole?
The InChIKey is HHCOIHGWVRGZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2S/c1-2-3-4-5-6-9-10-7(8)11-6/h2-5H2,1H3.
What are the key properties of 2-chloro-5-pentyl-1,3,4-thiadiazole?
2-chloro-5-pentyl-1,3,4-thiadiazole has a molecular weight of 190.70 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-pentyl-1,3,4-thiadiazole is sourced from PubChem (CID 63386170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).