DQY
Summary
| Name: | 3-(dimethyl-lambda~4~-sulfanyl)propanoic acid |
| Formula: | C5 H12 O2 S |
| Formal charge: | 0 |
| Formula weight: | 136.213 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(dimethyl-lambda~4~-sulfanyl)propanoic acid |
| OpenEye OEToolkits | 1.7.2 | 3-(dimethyl-$l^{4}-sulfanyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCS(C)C |
| InChI | InChI | 1.03 | InChI=1S/C5H12O2S/c1-8(2)4-3-5(6)7/h8H,3-4H2,1-2H3,(H,6,7) |
| InChIKey | InChI | 1.03 | BBSYGEAKHYDEGI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[SH](C)CCC(O)=O |
| SMILES | CACTVS | 3.370 | C[SH](C)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CS(C)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CS(C)CCC(=O)O |
