Geometry & MOs

Info

ID:	324299
PubChem CID:	126677376
Reduced:	NSO6C19H29 (1)
Stoich.:	ABC6D19E29 (1)
Weight, g/mol:	438.197714
ΔH_f, kcal/mol:	-272.48
Dipole, Da:	6.29
IP(EA), eV:	-8.92(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3S,4R)-3-[(3-cyanophenyl)sulfanylmethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC[C@H]([C@@H](C1)COS(=O)(=O)C)C2=CC=C(C=C2)OC

DOS

IR

Vibrations