Geometry & MOs

Info

ID:	60947
PubChem CID:	26703428
Reduced:	S2N5O6C19H19 (1)
Stoich.:	A2B5C6D19E19 (1)
Weight, g/mol:	433.076613
ΔH_f, kcal/mol:	-98.99
Dipole, Da:	6.1
IP(EA), eV:	-9.18(-2.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N(C=N2)C)C(=O)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations