About S-iodo 2,2,2-trifluoroethanethioate
S-iodo 2,2,2-trifluoroethanethioate (PubChem CID 122683499) has the molecular formula C2F3IOS
and a molecular weight of 255.99 g/mol. Its IUPAC name is S-iodo 2,2,2-trifluoroethanethioate.
Molecular Properties
| Compound Name | S-iodo 2,2,2-trifluoroethanethioate |
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| PubChem CID | 122683499 |
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| Molecular Formula | C2F3IOS |
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| Molecular Weight | 255.99 g/mol |
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| Exact Mass | 255.87 |
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| IUPAC Name | S-iodo 2,2,2-trifluoroethanethioate |
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| SMILES | O=C(SI)C(F)(F)F |
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| InChI | InChI=1S/C2F3IOS/c3-2(4,5)1(7)8-6 |
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| InChIKey | UHJMMPGDOKYVNP-UHFFFAOYSA-N |
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| XLogP | 2.16 |
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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 | |
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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 | 255.99 |
| LogP ≤ 5 | 2.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of S-iodo 2,2,2-trifluoroethanethioate?
The IUPAC name of S-iodo 2,2,2-trifluoroethanethioate (CID 122683499) is S-iodo 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-iodo 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-iodo 2,2,2-trifluoroethanethioate is O=C(SI)C(F)(F)F.
What is the InChIKey of S-iodo 2,2,2-trifluoroethanethioate?
The InChIKey is UHJMMPGDOKYVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2F3IOS/c3-2(4,5)1(7)8-6.
What are the key properties of S-iodo 2,2,2-trifluoroethanethioate?
S-iodo 2,2,2-trifluoroethanethioate has a molecular weight of 255.99 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-iodo 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 122683499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).