Geometry & MOs

Info

ID:	220516
PubChem CID:	85197641
Reduced:	ClN2O3C16H19 (1)
Stoich.:	AB2C3D16E19 (1)
Weight, g/mol:	322.079429
ΔH_f, kcal/mol:	-125.93
Dipole, Da:	2.51
IP(EA), eV:	-8.15(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chlorophenyl)-2-methyl-2-(phenylsulfanylmethyl)propane-1,3-diol

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC(C2=C3C=CNC3=C(C=C21)O)CCl

DOS

IR

Vibrations