Geometry & MOs

Info

ID:	71664
PubChem CID:	48415173
Reduced:	ClOSN2C17H21 (1)
Stoich.:	ABCD2E17F21 (1)
Weight, g/mol:	316.160935
ΔH_f, kcal/mol:	17.58
Dipole, Da:	2.98
IP(EA), eV:	-8.97(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CSCC2=CC(=CC=C2)Cl

DOS

IR

Vibrations