Geometry & MOs

Info

ID:	206297
PubChem CID:	80226738
Reduced:	BrNS2O4C13H20 (1)
Stoich.:	ABC2D4E13F20 (1)
Weight, g/mol:	397.00171
ΔH_f, kcal/mol:	-165.78
Dipole, Da:	4.94
IP(EA), eV:	-9.64(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[(5-bromo-2-methylthiophen-3-yl)sulfonyl-(2-methylpropyl)amino]propanoate

Drug info:

PubChemData

Smile

CC1=C(C=C(S1)Br)S(=O)(=O)NC[C@@H](CC(C)C)CC(=O)O

DOS

IR

Vibrations