Geometry & MOs

Info

ID:	427596
PubChem CID:	135160371
Reduced:	ClSN3C24H32 (1)
Stoich.:	ABC3D24E32 (1)
Weight, g/mol:	447.195604
ΔH_f, kcal/mol:	45.39
Dipole, Da:	3.4
IP(EA), eV:	-8.69(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2-cyclopropyl-2,3-dihydro-1H-inden-4-yl)sulfanyl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine

Drug info:

PubChemData

Smile

CC(CN(CC(C)NS)C1CC=CC(=C1)Cl)C2=CC3=C(CCC3CCC#N)C=C2

DOS

IR

Vibrations