BTP
Summary
| Name: | 2-THIOMETHYL-3-PHENYLPROPANOIC ACID |
| Formula: | C10 H12 O2 S |
| Formal charge: | 0 |
| Formula weight: | 196.266 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-benzyl-3-sulfanylpropanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-(phenylmethyl)-3-sulfanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(CS)Cc1ccccc1 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@@H](CS)Cc1ccccc1 |
| SMILES | CACTVS | 3.341 | OC(=O)[CH](CS)Cc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@H](CS)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(CS)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | ZUEBVBPVXLQMQR-SECBINFHSA-N |
