About 3-(2-methylthiolan-3-yl)propanenitrile
3-(2-methylthiolan-3-yl)propanenitrile (PubChem CID 83905193) has the molecular formula C8H13NS
and a molecular weight of 155.27 g/mol. Its IUPAC name is 3-(2-methylthiolan-3-yl)propanenitrile.
Molecular Properties
| Compound Name | 3-(2-methylthiolan-3-yl)propanenitrile |
|---|
| PubChem CID | 83905193 |
|---|
| Molecular Formula | C8H13NS |
|---|
| Molecular Weight | 155.27 g/mol |
|---|
| Exact Mass | 155.08 |
|---|
| IUPAC Name | 3-(2-methylthiolan-3-yl)propanenitrile |
|---|
| SMILES | CC1SCCC1CCC#N |
|---|
| InChI | InChI=1S/C8H13NS/c1-7-8(3-2-5-9)4-6-10-7/h7-8H,2-4,6H2,1H3 |
|---|
| InChIKey | KXVDOOUZYCHLBW-UHFFFAOYSA-N |
|---|
| XLogP | 2.43 |
|---|
| TPSA | 23.79 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 10 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 155.27 |
| LogP ≤ 5 | 2.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Analyze 3-(2-methylthiolan-3-yl)propanenitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-(2-methylthiolan-3-yl)propanenitrile?
The IUPAC name of 3-(2-methylthiolan-3-yl)propanenitrile (CID 83905193) is 3-(2-methylthiolan-3-yl)propanenitrile.
What is the SMILES notation for 3-(2-methylthiolan-3-yl)propanenitrile?
The canonical SMILES for 3-(2-methylthiolan-3-yl)propanenitrile is CC1SCCC1CCC#N.
What is the InChIKey of 3-(2-methylthiolan-3-yl)propanenitrile?
The InChIKey is KXVDOOUZYCHLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-7-8(3-2-5-9)4-6-10-7/h7-8H,2-4,6H2,1H3.
What are the key properties of 3-(2-methylthiolan-3-yl)propanenitrile?
3-(2-methylthiolan-3-yl)propanenitrile has a molecular weight of 155.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylthiolan-3-yl)propanenitrile is sourced from PubChem (CID 83905193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).