Geometry & MOs

Info

ID:

446928

PubChem CID:

135278853

Reduced:

SN3O4C21H26 (1)

Stoich.:

AB3C4D21E26 (1)

Weight, g/mol:

359.155515

ΔHf, kcal/mol:

-79.49

Dipole, Da:

6.63

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.085685

Charge, e:

 0

Chem-info

IUPAC name:

3-methyl-1-[[4-[3-(1-sulfanylethylamino)phenoxy]phenyl]methoxy]butan-2-one

Drug info:

PubChemData

Smile

CC1=CC(=C2C=CNC2=[N+]1OC)C3=C(C=CC(=C3)S(=O)(=O)N)OC4CCCCC4

DOS

IR

Vibrations