ISA
Summary
| Name: | 3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID |
| Synonyms: | PD150606 |
| Formula: | C9 H9 I O2 S |
| Formal charge: | 0 |
| Formula weight: | 308.136 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-3-(4-iodophenyl)-2-sulfanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Ic1ccc(cc1)CC(S)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@@H](S)Cc1ccc(I)cc1 |
| SMILES | CACTVS | 3.341 | OC(=O)[CH](S)Cc1ccc(I)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[C@@H](C(=O)O)S)I |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC(C(=O)O)S)I |
| InChI | InChI | 1.03 | InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | MXQYDIIKDPMYMF-QMMMGPOBSA-N |
