Geometry & MOs

Info

ID:	383529
PubChem CID:	134975294
Reduced:	NPSO4C17H23 (1)
Stoich.:	ABCD4E17F23 (1)
Weight, g/mol:	225.045964
ΔH_f, kcal/mol:	-143.58
Dipole, Da:	6.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769288
Charge, e:	0

Chem-info

IUPAC name:

[(2E)-3-oxo-2-(1,3-thiazol-2-ylmethylidene)butyl] acetate

Drug info:

PubChemData

Smile

CCO[PH+]([C@H](CC1=CC=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C)O

DOS

IR

Vibrations