Geometry & MOs

Info

ID:	46596
PubChem CID:	10525472
Reduced:	SN3O3C21H33 (1)
Stoich.:	AB3C3D21E33 (1)
Weight, g/mol:	407.199832
ΔH_f, kcal/mol:	-156.3
Dipole, Da:	7.27
IP(EA), eV:	-8.82(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2E)-8-methoxy-2-(4-phenylsulfanylbut-2-ynylidene)-1-(trideuteriomethoxy)oct-3-ynyl]benzene

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)[C@@H]1C[C@@H](CCN1C(=O)OC(C)(C)C)SCC2=CN=CC=C2

DOS

IR

Vibrations