02G
Summary
| Name: | (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid |
| Formula: | C7 H12 O3 S |
| Formal charge: | 0 |
| Formula weight: | 176.233 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid |
| OpenEye OEToolkits | 1.7.2 | (E,3S)-3-oxidanyl-7-sulfanyl-hept-4-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(O)/C=C/CCS |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H](CC(O)=O)\C=C\CCS |
| SMILES | CACTVS | 3.370 | O[CH](CC(O)=O)C=CCCS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C(CS)/C=C/[C@H](CC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | C(CS)C=CC(CC(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H12O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3,6,8,11H,2,4-5H2,(H,9,10)/b3-1+/t6-/m1/s1 |
| InChIKey | InChI | 1.03 | UNSBLAMOMWTOIP-OFRQFNDLSA-N |
