Geometry & MOs

Info

ID:	337089
PubChem CID:	127256654
Reduced:	SO2C12H14 (1)
Stoich.:	AB2C12D14 (1)
Weight, g/mol:	444.15253
ΔH_f, kcal/mol:	-68.63
Dipole, Da:	6.77
IP(EA), eV:	-8.99(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(3E,6E,9E)-1-iodohexadeca-3,6,9-trienyl]oxan-2-one

Drug info:

PubChemData

Smile

C[C@H]1CCOC(=O)[C@@H]1SC2=CC=CC=C2

DOS

IR

Vibrations