A1AVR
Summary
| Name: | 1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one |
| Formula: | C9 H11 N O S |
| Formal charge: | 0 |
| Formula weight: | 181.255 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[3-(aminomethyl)phenyl]-2-sulfanyl-ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NCc1cccc(c1)C(=O)CS |
| InChI | InChI | 1.06 | InChI=1S/C9H11NOS/c10-5-7-2-1-3-8(4-7)9(11)6-12/h1-4,12H,5-6,10H2 |
| InChIKey | InChI | 1.06 | YLFKZKMYAGKUCQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1cccc(c1)C(=O)CS |
| SMILES | CACTVS | 3.385 | NCc1cccc(c1)C(=O)CS |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)CS)CN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)CS)CN |
