QKD
Summary
| Name: | ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate |
| Formula: | C12 H17 N O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 271.399 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate |
| OpenEye OEToolkits | 2.0.7 | ethyl (7~{S})-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2N(C(OCC)=O)CCC(c1sccc1)SC2 |
| InChI | InChI | 1.03 | InChI=1S/C12H17NO2S2/c1-2-15-12(14)13-6-5-11(17-9-7-13)10-4-3-8-16-10/h3-4,8,11H,2,5-7,9H2,1H3/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | NSCONUJRWPNDSH-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)N1CCS[C@@H](CC1)c2sccc2 |
| SMILES | CACTVS | 3.385 | CCOC(=O)N1CCS[CH](CC1)c2sccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOC(=O)N1CC[C@H](SCC1)c2cccs2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)N1CCC(SCC1)c2cccs2 |
