About 2-(4-sulfanylthiadiazol-5-yl)acetic acid
2-(4-sulfanylthiadiazol-5-yl)acetic acid (PubChem CID 23318540) has the molecular formula C4H4N2O2S2
and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-(4-sulfanylthiadiazol-5-yl)acetic acid.
Molecular Properties
| Compound Name | 2-(4-sulfanylthiadiazol-5-yl)acetic acid |
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| PubChem CID | 23318540 |
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| Molecular Formula | C4H4N2O2S2 |
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| Molecular Weight | 176.22 g/mol |
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| Exact Mass | 175.97 |
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| IUPAC Name | 2-(4-sulfanylthiadiazol-5-yl)acetic acid |
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| SMILES | O=C(O)Cc1snnc1S |
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| InChI | InChI=1S/C4H4N2O2S2/c7-3(8)1-2-4(9)5-6-10-2/h9H,1H2,(H,7,8) |
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| InChIKey | IREXSXUWTNRIDL-UHFFFAOYSA-N |
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| XLogP | 0.45 |
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| TPSA | 63.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 10 |
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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 | 176.22 |
| LogP ≤ 5 | 0.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-sulfanylthiadiazol-5-yl)acetic acid?
The IUPAC name of 2-(4-sulfanylthiadiazol-5-yl)acetic acid (CID 23318540) is 2-(4-sulfanylthiadiazol-5-yl)acetic acid.
What is the SMILES notation for 2-(4-sulfanylthiadiazol-5-yl)acetic acid?
The canonical SMILES for 2-(4-sulfanylthiadiazol-5-yl)acetic acid is O=C(O)Cc1snnc1S.
What is the InChIKey of 2-(4-sulfanylthiadiazol-5-yl)acetic acid?
The InChIKey is IREXSXUWTNRIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S2/c7-3(8)1-2-4(9)5-6-10-2/h9H,1H2,(H,7,8).
What are the key properties of 2-(4-sulfanylthiadiazol-5-yl)acetic acid?
2-(4-sulfanylthiadiazol-5-yl)acetic acid has a molecular weight of 176.22 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanylthiadiazol-5-yl)acetic acid is sourced from PubChem (CID 23318540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).