Geometry & MOs

Info

ID:	401520
PubChem CID:	135051507
Reduced:	NOS2H9C13 (1)
Stoich.:	ABC2D9E13 (1)
Weight, g/mol:	172.001657
ΔH_f, kcal/mol:	27.29
Dipole, Da:	2.61
IP(EA), eV:	-8.87(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,6-dimethyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene

Drug info:

PubChemData

Smile

CC1=C(C2=S(S1)OC(=C2)C3=CC=CC=C3)C#N

DOS

IR

Vibrations