Geometry & MOs

Info

ID:	71366
PubChem CID:	48414691
Reduced:	OSN3C18H19 (1)
Stoich.:	ABC3D18E19 (1)
Weight, g/mol:	334.135114
ΔH_f, kcal/mol:	75.26
Dipole, Da:	4.22
IP(EA), eV:	-8.8(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[3-(methylsulfonylmethyl)phenyl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CSC(=N2)C3=CC=CC=C3

DOS

IR

Vibrations