81M
Summary
Name: | 4-(ethylsulfanyl)benzoic acid |
Formula: | C9 H10 O2 S |
Formal charge: | 0 |
Formula weight: | 182.239 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-(ethylsulfanyl)benzoic acid |
OpenEye OEToolkits | 2.0.6 | 4-ethylsulfanylbenzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(O)(c1ccc(SCC)cc1)=O |
InChI | InChI | 1.03 | InChI=1S/C9H10O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11) |
InChIKey | InChI | 1.03 | LDYCQBKCUOVGDA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCSc1ccc(cc1)C(O)=O |
SMILES | CACTVS | 3.385 | CCSc1ccc(cc1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCSc1ccc(cc1)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CCSc1ccc(cc1)C(=O)O |