Geometry & MOs

Info

ID:	35453
PubChem CID:	7979894
Reduced:	SN2O3C20H30 (1)
Stoich.:	AB2C3D20E30 (1)
Weight, g/mol:	400.182064
ΔH_f, kcal/mol:	-141.48
Dipole, Da:	7.57
IP(EA), eV:	-9.09(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)S(=O)(=O)N2CCN(CC2)C(=O)CCC3CCCC3

DOS

IR

Vibrations