Geometry & MOs

Info

ID:	70356
PubChem CID:	48413236
Reduced:	BrSN2O3C16H21 (1)
Stoich.:	ABC2D3E16F21 (1)
Weight, g/mol:	303.104148
ΔH_f, kcal/mol:	-39.71
Dipole, Da:	6.91
IP(EA), eV:	-8.96(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-but-3-ynylpiperazin-1-yl)sulfonylbenzonitrile

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)Br)S(=O)(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations