Geometry & MOs

Info

ID:	433196
PubChem CID:	135173333
Reduced:	BrSO3C10H13 (1)
Stoich.:	ABC3D10E13 (1)
Weight, g/mol:	420.127441
ΔH_f, kcal/mol:	-103.96
Dipole, Da:	5.26
IP(EA), eV:	-10.01(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-chloro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one

Drug info:

PubChemData

Smile

COCCS(=O)(=O)C1=CC=C(C=C1)CBr

DOS

IR

Vibrations