Geometry & MOs

Info

ID:	43604
PubChem CID:	10321535
Reduced:	O5C28H34 (1)
Stoich.:	A5B28C34 (1)
Weight, g/mol:	449.972408
ΔH_f, kcal/mol:	-179.09
Dipole, Da:	5.29
IP(EA), eV:	-9.56(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[(E)-4-oxo-1,4-dithiophen-2-ylbut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate

Drug info:

PubChemData

Smile

C/C/1=C/[C@H]2[C@@H](C[C@@H]([C@@]3(C=C[C@]1(O3)O)C)OC(=O)CC4=CC=CC=C4)C(=CC(=O)[C@@H]2C(C)C)C

DOS

IR

Vibrations