Geometry & MOs

Info

ID:	185027
PubChem CID:	77241850
Reduced:	N2S2O8H19C20 (1)
Stoich.:	A2B2C8D19E20 (1)
Weight, g/mol:	344.130697
ΔH_f, kcal/mol:	-244.89
Dipole, Da:	1.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764719
Charge, e:	0

Chem-info

IUPAC name:

2-amino-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-sulfanylidenepiperidine-3,5-dicarbonitrile

Drug info:

PubChemData

Smile

CC(CNS(=O)[O-])C(C(=O)OC1=CC=CC=C1S(=O)(=O)C)N2C(=O)C3=CC=CC=C3C2=O

DOS

IR

Vibrations