Geometry & MOs

Info

ID:	403731
PubChem CID:	135061564
Reduced:	NOH17C18 (1)
Stoich.:	ABC17D18 (1)
Weight, g/mol:	454.163637
ΔH_f, kcal/mol:	27.75
Dipole, Da:	2.08
IP(EA), eV:	-9.42(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-4-[(S)-[(2S)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylmethoxybutyl]sulfinyl]benzene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCC2=CN=C(O2)CC3=CC=CC=C3

DOS

IR

Vibrations