Geometry & MOs

Info

ID:	27538
PubChem CID:	821877
Reduced:	BrSO2H13C14 (1)
Stoich.:	ABC2D13E14 (1)
Weight, g/mol:	293.027728
ΔH_f, kcal/mol:	-49.98
Dipole, Da:	3.27
IP(EA), eV:	-9.26(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC(=C(S1)C2=CC=C(C=C2)Br)C

DOS

IR

Vibrations