Geometry & MOs

Info

ID:	413950
PubChem CID:	135086901
Reduced:	OSN2H14C17 (1)
Stoich.:	ABC2D14E17 (1)
Weight, g/mol:	216.070578
ΔH_f, kcal/mol:	41.85
Dipole, Da:	3.07
IP(EA), eV:	-8.91(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-chloroethynyl)-2-(3,3-dimethylbut-1-ynyl)benzene

Drug info:

PubChemData

Smile

CC(=C)C1=CC=CC=C1NC(=O)C2=CC3=C(C=C2)N=CS3

DOS

IR

Vibrations