X7K
Summary
| Name: | 2-(Cyanomethylthio)acetic acid |
| Formula: | C4 H5 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 131.153 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(cyanomethyl)sulfanyl]acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-(cyanomethylsulfanyl)ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CSCC#N |
| InChI | InChI | 1.06 | InChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7) |
| InChIKey | InChI | 1.06 | JRRFRAHROZUYJH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CSCC#N |
| SMILES | CACTVS | 3.385 | OC(=O)CSCC#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C(C#N)SCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C#N)SCC(=O)O |
