Showing Metabocard for 2-(thiiran-2-yl)acetonitrile (BASm0011817)
| Common Name | 2-(thiiran-2-yl)acetonitrile |
|---|---|
| Description | Thiiraneacetonitrile is found in brassicas. Thiiraneacetonitrile is a hydrolysis produced from seeds of Brassica campestris. |
| Structure | |
| Molecular Formula | C4H5NS |
| Average Mass | 99.15400 |
| Monoisotopic Mass | 99.01427 |
| IUPAC Name | 2-(thiiran-2-yl)acetonitrile |
| Traditional Name | 2-(thiiran-2-yl)acetonitrile |
| CAS Registry Number | 58130-93-1 |
| SMILES | N#CCC1CS1 |
| InChI Identifier | InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2 |
| InChI Key | BKIZJNMVTRYGSW-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:183064 |
| HMDB ID | HMDB0038624 |
| State | Not Available |
| Water Solubility | 1.14e+01 g/l |
| logP | 0.70 |
| logS | -0.94 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 1 |
| Hydrogen Donor Count | 0 |
| Polar Surface Area | 23.79 Ų |
| Rotatable Bond Count | 1 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 26.73 m³·mol⁻¹ |
| Polarizability | 10.06 |