Geometry & MOs

Info

ID:	41901
PubChem CID:	8147713
Reduced:	ClON3C19H21 (1)
Stoich.:	ABC3D19E21 (1)
Weight, g/mol:	352.91798
ΔH_f, kcal/mol:	18.43
Dipole, Da:	8.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771054
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-(4-bromophenyl)sulfonyl-3-thiophen-2-ylprop-2-enenitrile

Drug info:

PubChemData

Smile

CC(C)[C@@H](C1=CC=CC=C1)[NH2+]CC2=NC(=O)C3=C(N2)C=C(C=C3)Cl

DOS

IR

Vibrations