Geometry & MOs

Info

ID:	433193
PubChem CID:	135173330
Reduced:	ClNSO4H20C22 (1)
Stoich.:	ABCD4E20F22 (1)
Weight, g/mol:	289.077265
ΔH_f, kcal/mol:	-61.28
Dipole, Da:	4.98
IP(EA), eV:	-8.4(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-hydroxy-2-[(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one

Drug info:

PubChemData

Smile

CS(=O)C1=CC=C(C=C1)COC2=COC(=CC2=O)CN3CC4=C(C3)C(=CC=C4)Cl

DOS

IR

Vibrations