Geometry & MOs

Info

ID:	383988
PubChem CID:	134976121
Reduced:	BrNSO2H8C11 (1)
Stoich.:	ABCD2E8F11 (1)
Weight, g/mol:	242.188195
ΔH_f, kcal/mol:	-1.53
Dipole, Da:	6.03
IP(EA), eV:	-10.11(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2R,3R)-2,3,6-trimethyl-5-oxoheptanoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)S(=O)(=O)C2=C(C=NC=C2)Br

DOS

IR

Vibrations