LCE
Summary
| Name: | (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2.0]heptan-6-one-4-carboxylic acid |
| Synonyms: | (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid |
| Formula: | C8 H8 Cl2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 271.118 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1C2C(=O)C(Cl)(Cl)C2SC1OC |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]1S[C@H]2[C@@H]([C@H]1C(O)=O)C(=O)C2(Cl)Cl |
| SMILES | CACTVS | 3.370 | CO[CH]1S[CH]2[CH]([CH]1C(O)=O)C(=O)C2(Cl)Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CO[C@@H]1[C@@H]([C@@H]2[C@H](S1)C(C2=O)(Cl)Cl)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | COC1C(C2C(S1)C(C2=O)(Cl)Cl)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H8Cl2O4S/c1-14-7-3(6(12)13)2-4(11)8(9,10)5(2)15-7/h2-3,5,7H,1H3,(H,12,13)/t2-,3-,5-,7-/m0/s1 |
| InChIKey | InChI | 1.03 | PELFTKQNZKVHIO-NXTKUWPGSA-N |
