Geometry & MOs

Info

ID:

192336

PubChem CID:

78257516

Reduced:

SN2O4C13H13 (1)

Stoich.:

AB2C4D13E13 (1)

Weight, g/mol:

337.146013

ΔHf, kcal/mol:

-113.51

Dipole, Da:

6.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.841518

Charge, e:

 0

Chem-info

IUPAC name:

pentyl 2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetate

Drug info:

PubChemData

Smile

C1C=CC2C1C(NC3=C2C=C(C=C3)S(=O)(=O)N)C(=O)[O-]

DOS

IR

Vibrations