Geometry & MOs

Info

ID:	433992
PubChem CID:	135174142
Reduced:	N3O3C25H33 (1)
Stoich.:	A3B3C25D33 (1)
Weight, g/mol:	226.139137
ΔH_f, kcal/mol:	-64.2
Dipole, Da:	3.84
IP(EA), eV:	-8.84(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-4-(2,3-dimethylbutyl)-2-thiabicyclo[4.2.0]octan-8-one

Drug info:

PubChemData

Smile

CC(C)COC1=CC(=CC(=C1)OCC2=C(C=C(C=C2)C#N)OC)CNCC3CCNC3

DOS

IR

Vibrations