22W
Summary
| Name: | 2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene)-1,3-oxazol-5(4H)-one |
| Formula: | C9 H12 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 212.269 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene)-1,3-oxazol-5(4H)-one |
| OpenEye OEToolkits | 1.7.6 | 2-[(1S,2S)-1-azanyl-2-methyl-butyl]-4-(sulfanylidenemethylidene)-1,3-oxazol-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=C=C1/N=C(OC1=O)C(N)C(C)CC |
| InChI | InChI | 1.03 | InChI=1S/C9H12N2O2S/c1-3-5(2)7(10)8-11-6(4-14)9(12)13-8/h5,7H,3,10H2,1-2H3/t5-,7-/m0/s1 |
| InChIKey | InChI | 1.03 | DSEPZXYWTJIYER-FSPLSTOPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](N)C1=NC(=C=S)C(=O)O1 |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](N)C1=NC(=C=S)C(=O)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C1=NC(=C=S)C(=O)O1)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C1=NC(=C=S)C(=O)O1)N |
