Geometry & MOs

Info

ID:	432202
PubChem CID:	135172334
Reduced:	O4N13C54H65 (1)
Stoich.:	A4B13C54D65 (1)
Weight, g/mol:	172.092186
ΔH_f, kcal/mol:	64.83
Dipole, Da:	4.33
IP(EA), eV:	-8.36(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(2,2-dimethylpropyl)thiolan-2-one

Drug info:

PubChemData

Smile

CCOC1=C(C=CC=N1)C2=NC(=C(C(=C2)NCC3=CC=C(C=C3)OC)C(=N)C(C)CCOC4=CC=C(C=C4)CN(CC5=NN(N=C5)C)C6=CC(=NC(=C6C(=N)C(C)C)NC)C7=C(N=CC=C7)OCC)NC

DOS

IR

Vibrations