Geometry & MOs

Info

ID:	29037
PubChem CID:	831273
Reduced:	ClSN3H14C16 (1)
Stoich.:	ABC3D14E16 (1)
Weight, g/mol:	276.136159
ΔH_f, kcal/mol:	57.78
Dipole, Da:	3.58
IP(EA), eV:	-8.66(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(4-ethoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3=C(N=CN=C3S2)NC4=CC(=CC=C4)Cl

DOS

IR

Vibrations