Geometry & MOs

Info

ID:	327766
PubChem CID:	126691013
Reduced:	ClSN2O3H28C33 (1)
Stoich.:	ABC2D3E28F33 (1)
Weight, g/mol:	445.089482
ΔH_f, kcal/mol:	4.13
Dipole, Da:	4.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.446225
Charge, e:	0

Chem-info

IUPAC name:

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-acetamidophenyl)sulfanylpiperazine-1-carboxylate

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)C3=C(C=CC=C3OC)OC)SC1=CC4=CC(=[N+](C5=C4C=C(C=C5)O)CC6=CC=CC=C6)Cl

DOS

IR

Vibrations