WBL
Summary
| Name: | propyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate |
| Formula: | C8 H13 N3 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 247.338 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | propyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate |
| OpenEye OEToolkits | 2.0.7 | propyl (2~{S})-2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1nnc(SC(C)C(=O)OCCC)s1 |
| InChI | InChI | 1.06 | InChI=1S/C8H13N3O2S2/c1-3-4-13-6(12)5(2)14-8-11-10-7(9)15-8/h5H,3-4H2,1-2H3,(H2,9,10)/t5-/m0/s1 |
| InChIKey | InChI | 1.06 | PXHOAHBFHLENRB-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCOC(=O)[C@H](C)Sc1sc(N)nn1 |
| SMILES | CACTVS | 3.385 | CCCOC(=O)[CH](C)Sc1sc(N)nn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCOC(=O)[C@H](C)Sc1nnc(s1)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCOC(=O)C(C)Sc1nnc(s1)N |
