NK1
Summary
| Name: | (1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRIOL |
| Formula: | C8 H15 O3 S |
| Formal charge: | 1 |
| Formula weight: | 191.268 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2S,8S,8aS)-1,2,8-trihydroxyoctahydrothieno[1,2-a]thiopyranium (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (1R,2S,4R,8S,8aS)-1,2,3,5,6,7,8,8a-octahydrothieno[1,2-a]thiopyran-4-ium-1,2,8-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC1CCC[S+]2C1C(O)C(O)C2 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1CCC[S@+]2C[C@@H](O)[C@@H](O)[C@H]12 |
| SMILES | CACTVS | 3.341 | O[CH]1CCC[S+]2C[CH](O)[CH](O)[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1C[C@@H]([C@H]2[C@@H]([C@@H](C[S@+]2C1)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1CC(C2C(C(C[S+]2C1)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H15O3S/c9-5-2-1-3-12-4-6(10)7(11)8(5)12/h5-11H,1-4H2/q+1/t5-,6+,7+,8-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | YXHBFMXISHCSIQ-OZFRBSTCSA-N |
