Geometry & MOs

Info

ID:	31091
PubChem CID:	854467
Reduced:	NSO3H15C16 (1)
Stoich.:	ABC3D15E16 (1)
Weight, g/mol:	277.088498
ΔH_f, kcal/mol:	-72.61
Dipole, Da:	4.81
IP(EA), eV:	-8.87(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,3-dimethyl-1-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-2-one

Drug info:

PubChemData

Smile

COC(=O)NC1=CC=C(C=C1)SCC(=O)C2=CC=CC=C2

DOS

IR

Vibrations