QJ1
Summary
| Name: | methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate |
| Formula: | C11 H15 N O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 257.372 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate |
| OpenEye OEToolkits | 2.0.7 | methyl (7~{S})-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(sccc1)C2CCN(C(OC)=O)CCS2 |
| InChI | InChI | 1.03 | InChI=1S/C11H15NO2S2/c1-14-11(13)12-5-4-10(16-8-6-12)9-3-2-7-15-9/h2-3,7,10H,4-6,8H2,1H3/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | GTUMUZDXWXZZSA-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N1CCS[C@@H](CC1)c2sccc2 |
| SMILES | CACTVS | 3.385 | COC(=O)N1CCS[CH](CC1)c2sccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)N1CC[C@H](SCC1)c2cccs2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)N1CCC(SCC1)c2cccs2 |
