Geometry & MOs

Info

ID:	396412
PubChem CID:	135028331
Reduced:	AlNC29H30 (2)
Stoich.:	ABC29D30 (2)
Weight, g/mol:	299.064986
ΔH_f, kcal/mol:	285.46
Dipole, Da:	2.03
IP(EA), eV:	-8.35(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3S)-3-tert-butyl-2-phenyl-4-sulfanylideneazetidine-1-sulfonic acid

Drug info:

PubChemData

Smile

CC(C)C1=C(C(=CC=C1)C(C)C)NC[Al](C#CC2=CC=CC=C2)C#CC3=CC=CC=C3.CC(C)C1=C(C(=CC=C1)C(C)C)NC[Al](C#CC2=CC=CC=C2)C#CC3=CC=CC=C3

DOS

IR

Vibrations