About 3-bromo-4-iodothiophene
3-bromo-4-iodothiophene (PubChem CID 12624183) has the molecular formula C4H2BrIS
and a molecular weight of 288.94 g/mol. Its IUPAC name is 3-bromo-4-iodothiophene.
Molecular Properties
| Compound Name | 3-bromo-4-iodothiophene |
|---|
| PubChem CID | 12624183 |
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| Molecular Formula | C4H2BrIS |
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| Molecular Weight | 288.94 g/mol |
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| Exact Mass | 287.81 |
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| IUPAC Name | 3-bromo-4-iodothiophene |
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| SMILES | Brc1cscc1I |
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| InChI | InChI=1S/C4H2BrIS/c5-3-1-7-2-4(3)6/h1-2H |
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| InChIKey | IIKCBCVSLGOBRF-UHFFFAOYSA-N |
|---|
| XLogP | 3.12 |
|---|
| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 288.94 |
| LogP ≤ 5 | 3.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-4-iodothiophene?
The IUPAC name of 3-bromo-4-iodothiophene (CID 12624183) is 3-bromo-4-iodothiophene.
What is the SMILES notation for 3-bromo-4-iodothiophene?
The canonical SMILES for 3-bromo-4-iodothiophene is Brc1cscc1I.
What is the InChIKey of 3-bromo-4-iodothiophene?
The InChIKey is IIKCBCVSLGOBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrIS/c5-3-1-7-2-4(3)6/h1-2H.
What are the key properties of 3-bromo-4-iodothiophene?
3-bromo-4-iodothiophene has a molecular weight of 288.94 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodothiophene is sourced from PubChem (CID 12624183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).