Geometry & MOs

Info

ID:	132410
PubChem CID:	51359379
Reduced:	BrCl2N2H15C21 (1)
Stoich.:	AB2C2D15E21 (1)
Weight, g/mol:	237.049336
ΔH_f, kcal/mol:	72.25
Dipole, Da:	4.87
IP(EA), eV:	-8.95(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,1-dioxo-1,5,2-dithiazepan-2-yl)butan-2-one

Drug info:

PubChemData

Smile

CC1=CN2C(=C(N=C2C(=C1)Br)C3=CC=C(C=C3)Cl)CC4=CC(=CC=C4)Cl

DOS

IR

Vibrations