Geometry & MOs

Info

ID:	52662
PubChem CID:	12015646
Reduced:	ON2C12H12 (1)
Stoich.:	AB2C12D12 (1)
Weight, g/mol:	308.111602
ΔH_f, kcal/mol:	1.52
Dipole, Da:	4.02
IP(EA), eV:	-8.87(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate

Drug info:

PubChemData

Smile

CC(=O)N(C)C1=NC2=CC=CC=C2C=C1

DOS

IR

Vibrations