Geometry & MOs

Info

ID:	71242
PubChem CID:	48414508
Reduced:	SN3O3C18H21 (1)
Stoich.:	AB3C3D18E21 (1)
Weight, g/mol:	351.140533
ΔH_f, kcal/mol:	18.0
Dipole, Da:	5.31
IP(EA), eV:	-9.05(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(2-phenylsulfanylpyridin-3-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC(=CC=C2)S(=O)(=O)NCC#C

DOS

IR

Vibrations