Geometry & MOs

Info

ID:	36646
PubChem CID:	8010287
Reduced:	N2S2O5C18H18 (1)
Stoich.:	A2B2C5D18E18 (1)
Weight, g/mol:	406.065714
ΔH_f, kcal/mol:	-125.44
Dipole, Da:	5.82
IP(EA), eV:	-9.8(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)sulfonylpropanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)OCC(=O)[C@@H](C#N)C2=NC(=CS2)C

DOS

IR

Vibrations