Geometry & MOs

Info

ID:	434588
PubChem CID:	135175263
Reduced:	BrSF2N3O5C32H36 (1)
Stoich.:	ABC2D3E5F32G36 (1)
Weight, g/mol:	198.985863
ΔH_f, kcal/mol:	-254.71
Dipole, Da:	5.29
IP(EA), eV:	-9.06(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-2-sulfanyl-3H-isoindol-1-one

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C([C@@H](C(=O)N2C3CCC2CC(C3)N)NS(=O)(=O)C4=CC5=C(C=C4)C=C(C=C5)OC6CCCC6)(F)F)Br

DOS

IR

Vibrations