Geometry & MOs

Info

ID:	172540
PubChem CID:	75523119
Reduced:	NSO3C18H23 (1)
Stoich.:	ABC3D18E23 (1)
Weight, g/mol:	338.166414
ΔH_f, kcal/mol:	-80.25
Dipole, Da:	7.01
IP(EA), eV:	-9.76(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-ethylsulfonylphenyl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=CC=CC(=C1)CC(=O)N(CC#C)C2CCCC2

DOS

IR

Vibrations