Geometry & MOs

Info

ID:	229413
PubChem CID:	87567579
Reduced:	ClO5C18H27 (1)
Stoich.:	AB5C18D27 (1)
Weight, g/mol:	480.187149
ΔH_f, kcal/mol:	-247.04
Dipole, Da:	3.94
IP(EA), eV:	-9.57(0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3E)-3-(1,3-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate

Drug info:

PubChemData

Smile

C1CCOC(C1)O[C@@H]2C[C@H]([C@@H]([C@H]2C=O)C/C=C\CCCC(=O)O)Cl

DOS

IR

Vibrations