BTW
Summary
| Name: | (2S,3R)-2-benzyl-3-sulfanylbutanoic acid |
| Synonyms: | (2S,3R)-2-benzyl-3-mercaptobutanoic acid |
| Formula: | C11 H14 O2 S |
| Formal charge: | 0 |
| Formula weight: | 210.293 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3R)-2-benzyl-3-sulfanylbutanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S,3R)-2-(phenylmethyl)-3-sulfanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(C(S)C)Cc1ccccc1 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](S)[C@@H](Cc1ccccc1)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](S)[CH](Cc1ccccc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@@H](Cc1ccccc1)C(=O)O)S |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(Cc1ccccc1)C(=O)O)S |
| InChI | InChI | 1.03 | InChI=1S/C11H14O2S/c1-8(14)10(11(12)13)7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,13)/t8-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | LYLMADGMEFUMHJ-PSASIEDQSA-N |
