Geometry & MOs

Info

ID:	398430
PubChem CID:	135033269
Reduced:	ClN2O3H11C12 (1)
Stoich.:	AB2C3D11E12 (1)
Weight, g/mol:	529.171165
ΔH_f, kcal/mol:	-117.4
Dipole, Da:	1.34
IP(EA), eV:	-9.57(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=O)C(C(=O)NC1=O)CC2=CC=C(C=C2)Cl

DOS

IR

Vibrations