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 |