WL1
Summary
| Name: | methyl 4-sulfanylbenzoate |
| Formula: | C8 H8 O2 S |
| Formal charge: | 0 |
| Formula weight: | 168.213 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 4-sulfanylbenzoate |
| OpenEye OEToolkits | 2.0.7 | methyl 4-sulfanylbenzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(C(OC)=O)ccc(c1)S |
| InChI | InChI | 1.03 | InChI=1S/C8H8O2S/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5,11H,1H3 |
| InChIKey | InChI | 1.03 | BTZOMWXSWVOOHG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1ccc(S)cc1 |
| SMILES | CACTVS | 3.385 | COC(=O)c1ccc(S)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)c1ccc(cc1)S |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)c1ccc(cc1)S |
