About 2-(4-methylphenyl)sulfanylacetonitrile
2-(4-methylphenyl)sulfanylacetonitrile (PubChem CID 2799771) has the molecular formula C9H9NS
and a molecular weight of 163.24 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanylacetonitrile.
Molecular Properties
| Compound Name | 2-(4-methylphenyl)sulfanylacetonitrile |
|---|
| PubChem CID | 2799771 |
|---|
| Molecular Formula | C9H9NS |
|---|
| Molecular Weight | 163.24 g/mol |
|---|
| Exact Mass | 163.05 |
|---|
| IUPAC Name | 2-(4-methylphenyl)sulfanylacetonitrile |
|---|
| SMILES | Cc1ccc(SCC#N)cc1 |
|---|
| InChI | InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,7H2,1H3 |
|---|
| InChIKey | IDNIFCMGOQTKGB-UHFFFAOYSA-N |
|---|
| XLogP | 2.61 |
|---|
| TPSA | 23.79 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 11 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 163.24 |
| LogP ≤ 5 | 2.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-methylphenyl)sulfanylacetonitrile?
The IUPAC name of 2-(4-methylphenyl)sulfanylacetonitrile (CID 2799771) is 2-(4-methylphenyl)sulfanylacetonitrile.
What is the SMILES notation for 2-(4-methylphenyl)sulfanylacetonitrile?
The canonical SMILES for 2-(4-methylphenyl)sulfanylacetonitrile is Cc1ccc(SCC#N)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanylacetonitrile?
The InChIKey is IDNIFCMGOQTKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,7H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanylacetonitrile?
2-(4-methylphenyl)sulfanylacetonitrile has a molecular weight of 163.24 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanylacetonitrile is sourced from PubChem (CID 2799771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).