Geometry & MOs

Info

ID:	250511
PubChem CID:	103097210
Reduced:	SN2F3H7C8 (1)
Stoich.:	AB2C3D7E8 (1)
Weight, g/mol:	268.10342
ΔH_f, kcal/mol:	-105.9
Dipole, Da:	3.63
IP(EA), eV:	-10.35(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanenitrile

Drug info:

PubChemData

Smile

CC(C)(C#N)C1=NC(=CS1)C(F)(F)F

DOS

IR

Vibrations