Geometry & MOs

Info

ID:	398431
PubChem CID:	135033271
Reduced:	NSO3H27C34 (1)
Stoich.:	ABC3D27E34 (1)
Weight, g/mol:	545.16608
ΔH_f, kcal/mol:	27.96
Dipole, Da:	2.16
IP(EA), eV:	-9.1(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R,4S,5R)-2,4-dibenzoyl-1-oxo-5-phenacyl-3-phenylthiane-4-carbonitrile

Drug info:

PubChemData

Smile

C1[C@@H]([C@]([C@H]([C@@H](S1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3)(C#N)C(=O)C4=CC=CC=C4)CC(=O)C5=CC=CC=C5

DOS

IR

Vibrations