3R9
Summary
| Name: | (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid |
| Formula: | C7 H11 N O2 S3 |
| Formal charge: | 0 |
| Formula weight: | 237.363 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (3S,5S,7aR)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1N2C(SCC2SC1)CS |
| InChI | InChI | 1.03 | InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1 |
| InChIKey | InChI | 1.03 | ZTWVMVSSSBGFHH-NGJCXOISSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1CS[C@@H]2CS[C@@H](CS)N12 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CS[CH]2CS[CH](CS)N12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C(N2C(S1)CSC2CS)C(=O)O |
