Geometry & MOs

Info

ID:	207773
PubChem CID:	80447501
Reduced:	BrNOSC11H14 (1)
Stoich.:	ABCDE11F14 (1)
Weight, g/mol:	234.16198
ΔH_f, kcal/mol:	-20.83
Dipole, Da:	3.18
IP(EA), eV:	-9.01(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-1-(2,3,5-trimethylphenoxy)pentan-2-one

Drug info:

PubChemData

Smile

CCC(C)C(=O)CSC1=NC=C(C=C1)Br

DOS

IR

Vibrations