A1EHN
Summary
| Name: | (6~{R})-5,5-dimethyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid |
| Formula: | C13 H13 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 247.313 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{R})-5,5-dimethyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H13NO2S/c1-13(2)7-6-14-8-4-3-5-9(10(7)8)17-11(13)12(15)16/h3-6,11,14H,1-2H3,(H,15,16)/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | PAGACRNFPGTTHG-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1(C)[CH](Sc2cccc3[nH]cc1c23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(c2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(c2c[nH]c3c2c(ccc3)SC1C(=O)O)C |
