Geometry & MOs

Info

ID:	52764
PubChem CID:	12015894
Reduced:	SN2O2C27H44 (1)
Stoich.:	AB2C2D27E44 (1)
Weight, g/mol:	407.04021
ΔH_f, kcal/mol:	-99.01
Dipole, Da:	1.56
IP(EA), eV:	-8.54(0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[2-(4-bromophenyl)-2-methoxyethyl]-N-methylsulfonylcarbamate

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)/C=N/N(C)C)CSCCC(C)C

DOS

IR

Vibrations