Geometry & MOs

Info

ID:	20617
PubChem CID:	584850
Reduced:	OSN2C22H26 (1)
Stoich.:	ABC2D22E26 (1)
Weight, g/mol:	366.176585
ΔH_f, kcal/mol:	-14.9
Dipole, Da:	1.93
IP(EA), eV:	-8.32(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C(=O)C23CC4CC(C2)CC(C4)C3)C)SC5=CC=CC=C5

DOS

IR

Vibrations