Geometry & MOs

Info

ID:	398826
PubChem CID:	135035624
Reduced:	ON2C15H18 (2)
Stoich.:	AB2C15D18 (2)
Weight, g/mol:	494.173808
ΔH_f, kcal/mol:	-1.13
Dipole, Da:	9.58
IP(EA), eV:	-8.2(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,6R)-2-[(R)-phenyl(phenylsulfanyl)methyl]-6-[(S)-phenyl(phenylsulfanyl)methyl]cyclohexan-1-one

Drug info:

PubChemData

Smile

C[C@@H]1CCCN1/C=C/[C@H](CC2=C(C(=C(N2C(=O)OC(C)(C)C)C)C)C=C(C#N)C#N)C3=CC=CC=C3

DOS

IR

Vibrations