Geometry & MOs

Info

ID:	429562
PubChem CID:	135169611
Reduced:	ON5H31C50 (1)
Stoich.:	AB5C31D50 (1)
Weight, g/mol:	237.996966
ΔH_f, kcal/mol:	247.75
Dipole, Da:	2.16
IP(EA), eV:	-8.18(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,1-dioxothiolan-2-yl)-3H-oxathiole 2,2-dioxide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC=C(C=C4)N5C6=CC7=CC=CC=C7C=C6C8=C5C9=C(C=C8)N=C(O9)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations