About 3-sulfanyl-1H-indole-4-carbonitrile
3-sulfanyl-1H-indole-4-carbonitrile (PubChem CID 155575103) has the molecular formula C9H6N2S
and a molecular weight of 174.23 g/mol. Its IUPAC name is 3-sulfanyl-1H-indole-4-carbonitrile.
Molecular Properties
| Compound Name | 3-sulfanyl-1H-indole-4-carbonitrile |
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| PubChem CID | 155575103 |
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| Molecular Formula | C9H6N2S |
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| Molecular Weight | 174.23 g/mol |
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| Exact Mass | 174.03 |
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| IUPAC Name | 3-sulfanyl-1H-indole-4-carbonitrile |
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| SMILES | N#Cc1cccc2[nH]cc(S)c12 |
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| InChI | InChI=1S/C9H6N2S/c10-4-6-2-1-3-7-9(6)8(12)5-11-7/h1-3,5,11-12H |
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| InChIKey | WHRYBDPXROLOAW-UHFFFAOYSA-N |
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| XLogP | 2.33 |
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| TPSA | 39.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 12 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 174.23 |
| LogP ≤ 5 | 2.33 |
| 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-sulfanyl-1H-indole-4-carbonitrile?
The IUPAC name of 3-sulfanyl-1H-indole-4-carbonitrile (CID 155575103) is 3-sulfanyl-1H-indole-4-carbonitrile.
What is the SMILES notation for 3-sulfanyl-1H-indole-4-carbonitrile?
The canonical SMILES for 3-sulfanyl-1H-indole-4-carbonitrile is N#Cc1cccc2[nH]cc(S)c12.
What is the InChIKey of 3-sulfanyl-1H-indole-4-carbonitrile?
The InChIKey is WHRYBDPXROLOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c10-4-6-2-1-3-7-9(6)8(12)5-11-7/h1-3,5,11-12H.
What are the key properties of 3-sulfanyl-1H-indole-4-carbonitrile?
3-sulfanyl-1H-indole-4-carbonitrile has a molecular weight of 174.23 g/mol, XLogP of 2.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-1H-indole-4-carbonitrile is sourced from PubChem (CID 155575103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).