Geometry & MOs

Info

ID:	191175
PubChem CID:	78115296
Reduced:	SN2O3C9H13 (1)
Stoich.:	AB2C3D9E13 (1)
Weight, g/mol:	250.041213
ΔH_f, kcal/mol:	-55.4
Dipole, Da:	5.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794150
Charge, e:	0

Chem-info

IUPAC name:

5-diazonio-2-methyl-4-oxo-3-phenyl-2,3-dihydro-1,4-oxathiin-6-olate

Drug info:

PubChemData

Smile

C1CCC2C(CC1)S(=O)C(=C(O2)O)[N+]#N

DOS

IR

Vibrations