Geometry & MOs

Info

ID:	413113
PubChem CID:	135086057
Reduced:	SO3C10H10 (1)
Stoich.:	AB3C10D10 (1)
Weight, g/mol:	167.073499
ΔH_f, kcal/mol:	-62.49
Dipole, Da:	8.06
IP(EA), eV:	-9.45(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-(2-ethynylphenyl)but-2-enenitrile

Drug info:

PubChemData

Smile

CC#CS(=O)(=O)C1=CC=C(C=C1)OC

DOS

IR

Vibrations