Geometry & MOs

Info

ID:

410110

PubChem CID:

135082899

Reduced:

OSH13C16 (1)

Stoich.:

ABC13D16 (1)

Weight, g/mol:

160.942763

ΔHf, kcal/mol:

31.68

Dipole, Da:

2.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.778788

Charge, e:

 0

Chem-info

IUPAC name:

1lambda4,2,8-trithia-4-azabicyclo[3.3.0]octa-1(5),3,6-triene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC2=[O+]C(=CS2)C3=CC=CC=C3

DOS

IR

Vibrations