About 3-amino-2-methylpropane-1-sulfinic acid
3-amino-2-methylpropane-1-sulfinic acid (PubChem CID 55285402) has the molecular formula C4H11NO2S
and a molecular weight of 137.20 g/mol. Its IUPAC name is 3-amino-2-methylpropane-1-sulfinic acid.
Molecular Properties
| Compound Name | 3-amino-2-methylpropane-1-sulfinic acid |
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| PubChem CID | 55285402 |
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| Molecular Formula | C4H11NO2S |
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| Molecular Weight | 137.20 g/mol |
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| Exact Mass | 137.05 |
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| IUPAC Name | 3-amino-2-methylpropane-1-sulfinic acid |
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| SMILES | CC(CN)CS(=O)O |
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| InChI | InChI=1S/C4H11NO2S/c1-4(2-5)3-8(6)7/h4H,2-3,5H2,1H3,(H,6,7) |
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| InChIKey | SBUMUNVJKAKPEQ-UHFFFAOYSA-N |
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| XLogP | -0.20 |
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| TPSA | 63.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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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 |
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| MW ≤ 500 | 137.20 |
| LogP ≤ 5 | -0.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-amino-2-methylpropane-1-sulfinic acid?
The IUPAC name of 3-amino-2-methylpropane-1-sulfinic acid (CID 55285402) is 3-amino-2-methylpropane-1-sulfinic acid.
What is the SMILES notation for 3-amino-2-methylpropane-1-sulfinic acid?
The canonical SMILES for 3-amino-2-methylpropane-1-sulfinic acid is CC(CN)CS(=O)O.
What is the InChIKey of 3-amino-2-methylpropane-1-sulfinic acid?
The InChIKey is SBUMUNVJKAKPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2S/c1-4(2-5)3-8(6)7/h4H,2-3,5H2,1H3,(H,6,7).
What are the key properties of 3-amino-2-methylpropane-1-sulfinic acid?
3-amino-2-methylpropane-1-sulfinic acid has a molecular weight of 137.20 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methylpropane-1-sulfinic acid is sourced from PubChem (CID 55285402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).