Geometry & MOs

Info

ID:	32171
PubChem CID:	6435745
Reduced:	NCl2O3C23H27 (1)
Stoich.:	AB2C3D23E27 (1)
Weight, g/mol:	417.125478
ΔH_f, kcal/mol:	-72.02
Dipole, Da:	9.03
IP(EA), eV:	-9.06(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-dibutylcarbamodithioate

Drug info:

PubChemData

Smile

CC(=O)/C(=C/C1=CC=CC=C1)/OC2=C(C=CC(=C2)Cl)OCC[NH+]3CCCCC3.[Cl-]

DOS

IR

Vibrations