1X2
Summary
| Name: | 6-isothiocyanatohexylbenzene |
| Formula: | C13 H17 N S |
| Formal charge: | 0 |
| Formula weight: | 219.346 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6-isothiocyanatohexyl)benzene |
| OpenEye OEToolkits | 1.9.2 | 6-isothiocyanatohexylbenzene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=C=N/CCCCCCc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2 |
| InChIKey | InChI | 1.03 | VJNWEQGIPZMBMA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | S=C=NCCCCCCc1ccccc1 |
| SMILES | CACTVS | 3.385 | S=C=NCCCCCCc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCCCCCN=C=S |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCCCCCN=C=S |
