Geometry & MOs

Info

ID:	51379
PubChem CID:	12014035
Reduced:	SO3C24H28 (1)
Stoich.:	AB3C24D28 (1)
Weight, g/mol:	396.175916
ΔH_f, kcal/mol:	-107.05
Dipole, Da:	1.72
IP(EA), eV:	-8.75(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3S,5S,6S)-1-methyl-6-phenyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1C[C@@H](C2(CCCCC2)O[C@H]1C3=CC=CC=C3)SC4=CC=CC=C4

DOS

IR

Vibrations