Geometry & MOs

Info

ID:

19417

PubChem CID:

563193

Reduced:

OS2N3H10C12 (1)

Stoich.:

AB2C3D10E12 (1)

Weight, g/mol:

276.026529

ΔHf, kcal/mol:

34.59

Dipole, Da:

3.64

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.761758

Charge, e:

 1

Chem-info

IUPAC name:

1-benzyl-4-sulfanyl-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-2-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C(=O)N=C([N+]3=C2SC=C3)S

DOS

IR

Vibrations