About 3-aminoprop-1-ene-1-thiol
3-aminoprop-1-ene-1-thiol (PubChem CID 173002816) has the molecular formula C3H7NS
and a molecular weight of 89.16 g/mol. Its IUPAC name is 3-aminoprop-1-ene-1-thiol.
Molecular Properties
| Compound Name | 3-aminoprop-1-ene-1-thiol |
|---|
| PubChem CID | 173002816 |
|---|
| Molecular Formula | C3H7NS |
|---|
| Molecular Weight | 89.16 g/mol |
|---|
| Exact Mass | 89.03 |
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| IUPAC Name | 3-aminoprop-1-ene-1-thiol |
|---|
| SMILES | NCC=CS |
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| InChI | InChI=1S/C3H7NS/c4-2-1-3-5/h1,3,5H,2,4H2 |
|---|
| InChIKey | JEOZQNQIKBSUCZ-UHFFFAOYSA-N |
|---|
| XLogP | 0.39 |
|---|
| TPSA | 26.02 Ų |
|---|
| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 5 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 89.16 |
| LogP ≤ 5 | 0.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
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 3-aminoprop-1-ene-1-thiol?
The IUPAC name of 3-aminoprop-1-ene-1-thiol (CID 173002816) is 3-aminoprop-1-ene-1-thiol.
What is the SMILES notation for 3-aminoprop-1-ene-1-thiol?
The canonical SMILES for 3-aminoprop-1-ene-1-thiol is NCC=CS.
What is the InChIKey of 3-aminoprop-1-ene-1-thiol?
The InChIKey is JEOZQNQIKBSUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NS/c4-2-1-3-5/h1,3,5H,2,4H2.
What are the key properties of 3-aminoprop-1-ene-1-thiol?
3-aminoprop-1-ene-1-thiol has a molecular weight of 89.16 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoprop-1-ene-1-thiol is sourced from PubChem (CID 173002816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).