W4W
Summary
| Name: | ({2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl}sulfanyl)acetonitrile |
| Formula: | C11 H18 N2 O S |
| Formal charge: | 0 |
| Formula weight: | 226.338 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ({2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl}sulfanyl)acetonitrile |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[(2~{S})-2-ethylpiperidin-1-yl]-2-oxidanylidene-ethyl]sulfanylethanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CSCC#N)N1CCCCC1CC |
| InChI | InChI | 1.06 | InChI=1S/C11H18N2OS/c1-2-10-5-3-4-7-13(10)11(14)9-15-8-6-12/h10H,2-5,7-9H2,1H3/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | OAMONVOBQLFHBS-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1CCCCN1C(=O)CSCC#N |
| SMILES | CACTVS | 3.385 | CC[CH]1CCCCN1C(=O)CSCC#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H]1CCCCN1C(=O)CSCC#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1CCCCN1C(=O)CSCC#N |
