About 3-Methylthio-propyl-borane
3-Methylthio-propyl-borane (PubChem CID 19012741) has the molecular formula C4H9BS
and a molecular weight of 100.00 g/mol.
Molecular Properties
| Compound Name | 3-Methylthio-propyl-borane |
|---|
| PubChem CID | 19012741 |
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| Molecular Formula | C4H9BS |
|---|
| Molecular Weight | 100.00 g/mol |
|---|
| Exact Mass | 100.05 |
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| IUPAC Name | — |
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| SMILES | [B]CCCSC |
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| InChI | InChI=1S/C4H9BS/c1-6-4-2-3-5/h2-4H2,1H3 |
|---|
| InChIKey | ZSHCKFTXAWESAU-UHFFFAOYSA-N |
|---|
| XLogP | 1.33 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 6 |
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| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 100.00 |
| LogP ≤ 5 | 1.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of 3-Methylthio-propyl-borane?
The IUPAC name of 3-Methylthio-propyl-borane (CID 19012741) is not available.
What is the SMILES notation for 3-Methylthio-propyl-borane?
The canonical SMILES for 3-Methylthio-propyl-borane is [B]CCCSC.
What is the InChIKey of 3-Methylthio-propyl-borane?
The InChIKey is ZSHCKFTXAWESAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BS/c1-6-4-2-3-5/h2-4H2,1H3.
What are the key properties of 3-Methylthio-propyl-borane?
3-Methylthio-propyl-borane has a molecular weight of 100.00 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Methylthio-propyl-borane is sourced from PubChem (CID 19012741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).