Geometry & MOs

Info

ID:	382027
PubChem CID:	134972930
Reduced:	IOC12H15 (1)
Stoich.:	ABC12D15 (1)
Weight, g/mol:	389.078052
ΔH_f, kcal/mol:	-8.96
Dipole, Da:	3.1
IP(EA), eV:	-8.74(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,6R)-3,4,5-triacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CC(=CCC1=C(C=CC(=C1)I)OC)C

DOS

IR

Vibrations