About 2-(4-methylsulfanylphenyl)acetonitrile
2-(4-methylsulfanylphenyl)acetonitrile (PubChem CID 2760087) has the molecular formula C9H9NS
and a molecular weight of 163.24 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)acetonitrile.
Molecular Properties
| Compound Name | 2-(4-methylsulfanylphenyl)acetonitrile |
|---|
| PubChem CID | 2760087 |
|---|
| Molecular Formula | C9H9NS |
|---|
| Molecular Weight | 163.24 g/mol |
|---|
| Exact Mass | 163.05 |
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| IUPAC Name | 2-(4-methylsulfanylphenyl)acetonitrile |
|---|
| SMILES | CSc1ccc(CC#N)cc1 |
|---|
| InChI | InChI=1S/C9H9NS/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3 |
|---|
| InChIKey | BBPATOFBGJZMJM-UHFFFAOYSA-N |
|---|
| XLogP | 2.47 |
|---|
| 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 | 2.47 |
| 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-methylsulfanylphenyl)acetonitrile?
The IUPAC name of 2-(4-methylsulfanylphenyl)acetonitrile (CID 2760087) is 2-(4-methylsulfanylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)acetonitrile?
The canonical SMILES for 2-(4-methylsulfanylphenyl)acetonitrile is CSc1ccc(CC#N)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)acetonitrile?
The InChIKey is BBPATOFBGJZMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3.
What are the key properties of 2-(4-methylsulfanylphenyl)acetonitrile?
2-(4-methylsulfanylphenyl)acetonitrile has a molecular weight of 163.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)acetonitrile is sourced from PubChem (CID 2760087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).