A1D9T
Summary
| Name: | methyl (~{E})-4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate |
| Formula: | C9 H13 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 247.268 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (~{E})-4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C9H13NO5S/c1-15-9(12)3-2-8(11)10-7-4-5-16(13,14)6-7/h2-3,7H,4-6H2,1H3,(H,10,11)/b3-2- |
| InChIKey | InChI | 1.06 | QELSDPDIUZGTDI-IHWYPQMZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)/C=C/C(=O)N[C@@H]1CC[S](=O)(=O)C1 |
| SMILES | CACTVS | 3.385 | COC(=O)C=CC(=O)N[CH]1CC[S](=O)(=O)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)/C=C/C(=O)N[C@@H]1CCS(=O)(=O)C1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)C=CC(=O)NC1CCS(=O)(=O)C1 |
