Geometry & MOs

Info

ID:	128060
PubChem CID:	51029241
Reduced:	O3H12C14 (1)
Stoich.:	A3B12C14 (1)
Weight, g/mol:	190.081622
ΔH_f, kcal/mol:	-78.31
Dipole, Da:	6.55
IP(EA), eV:	-9.7(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,5S,6R)-2,6-diethynyl-9-thiabicyclo[3.3.1]nonane

Drug info:

PubChemData

Smile

C1C[C@H]2C=C[C@H]1C3=CC4C(C=C23)C(=O)OC4=O

DOS

IR

Vibrations