Geometry & MOs

Info

ID:	344747
PubChem CID:	127268335
Reduced:	N2S3O4C13H16 (1)
Stoich.:	A2B3C4D13E16 (1)
Weight, g/mol:	399.125277
ΔH_f, kcal/mol:	-122.65
Dipole, Da:	7.04
IP(EA), eV:	-9.46(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperazin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1CS(=O)(=O)CCC1S(=O)(=O)NCC2=NC3=CC=CC=C3S2

DOS

IR

Vibrations