Geometry & MOs

Info

ID:	46786
PubChem CID:	10527320
Reduced:	NSO5C24H31 (1)
Stoich.:	ABC5D24E31 (1)
Weight, g/mol:	445.04596
ΔH_f, kcal/mol:	-173.23
Dipole, Da:	6.8
IP(EA), eV:	-8.37(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2Z)-2-[2-(4-bromophenyl)-3,3-dicyanoprop-2-enylidene]-1,3-thiazinane-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]([C@]3([C@@H]2CCCC3)C4=CC(=C(C=C4)OC)OC)CO

DOS

IR

Vibrations