6-(1-adamantyl)-2-[(2R)-3-oxidanylidenebutan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

Systemtic Name: 6-(1-adamantyl)-2-[(2R)-3-oxidanylidenebutan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile Openeye Name: 6-(1-adamantyl)-2-[(1R)-1-methyl-2-oxo-propyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile CAS Name: 6-(1-adamantyl)-2-[[(2R)-3-oxobutan-2-yl]thio]-4-(trifluoromethyl)-3-pyridinecarbonitrile IUPAC Name: 6-(1-adamantyl)-2-[(2R)-3-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile Traditional Name: 6-(1-adamantyl)-2-[[(1R)-2-keto-1-methyl-propyl]thio]-4-(trifluoromethyl)nicotinonitrile Formula: C21H23F3N2OS MolecularWeight: 408.48033

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)SC1=C(C(=CC(=N1)C23CC4CC(C2)CC(C4)C3)C(F)(F)F)C#N

Isomeric SMILES

C[C@H](C(=O)C)SC1=C(C(=CC(=N1)C23CC4CC(C2)CC(C4)C3)C(F)(F)F)C#N

InChI

InChI=1S/C21H23F3N2OS/c1-11(27)12(2)28-19-16(10-25)17(21(22,23)24)6-18(26-19)20-7-13-3-14(8-20)5-15(4-13)9-20/h6,12-15H,3-5,7-9H2,1-2H3/t12-,13?,14?,15?,20?/m1/s1