Geometry & MOs

Info

ID:	128470
PubChem CID:	51045653
Reduced:	SN2O5C21H22 (1)
Stoich.:	AB2C5D21E22 (1)
Weight, g/mol:	313.077265
ΔH_f, kcal/mol:	-129.31
Dipole, Da:	6.26
IP(EA), eV:	-9.02(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylanilino)prop-2-en-1-one

Drug info:

PubChemData

Smile

C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)N/C=C/C(=O)C3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations