Geometry & MOs

Info

ID:

24014

PubChem CID:

607451

Reduced:

S2N3C7H8 (1)

Stoich.:

A2B3C7D8 (1)

Weight, g/mol:

198.015965

ΔHf, kcal/mol:

52.97

Dipole, Da:

5.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.760146

Charge, e:

 1

Chem-info

IUPAC name:

5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiol

Drug info:

PubChemData

Smile

CC1=CC(=[N+]2C(=N1)SC(=N2)S)C

DOS

IR

Vibrations