X79
Summary
| Name: | (Prop-2-ynylthio)acetic acid |
| Formula: | C5 H6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 130.165 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(prop-2-yn-1-yl)sulfanyl]acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-prop-2-ynylsulfanylethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CSCC#C |
| InChI | InChI | 1.06 | InChI=1S/C5H6O2S/c1-2-3-8-4-5(6)7/h1H,3-4H2,(H,6,7) |
| InChIKey | InChI | 1.06 | WXNYAIXZMBIHNB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CSCC#C |
| SMILES | CACTVS | 3.385 | OC(=O)CSCC#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C#CCSCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C#CCSCC(=O)O |
