[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-chloranyl-5-methylsulfanyl-benzoate

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-chloranyl-5-methylsulfanyl-benzoate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 2-chloro-5-methylsulfanyl-benzoate CAS Name: 2-chloro-5-(methylthio)benzoic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate Traditional Name: 2-chloro-5-(methylthio)benzoic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H26ClNO3S MolecularWeight: 407.95404

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=C(C=CC(=C4)SC)Cl

Isomeric SMILES

C[C@H](C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=C(C=CC(=C4)SC)Cl

InChI

InChI=1S/C21H26ClNO3S/c1-12(26-20(25)17-8-16(27-2)3-4-18(17)22)19(24)23-21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H,23,24)/t12-,13?,14?,15?,21?/m1/s1