TVQ
Summary
| Name: | 1-isothiocyanato-3-methylsulfinyl-propane |
| Synonyms: | iberin |
| Formula: | C5 H9 N O S2 |
| Formal charge: | 0 |
| Formula weight: | 163.261 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-isothiocyanato-3-methylsulfinyl-propane |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | LELAOEBVZLPXAZ-SECBINFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S@@](=O)CCCN=C=S |
| SMILES | CACTVS | 3.385 | C[S](=O)CCCN=C=S |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)CCCN=C=S |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)CCCN=C=S |
