Geometry & MOs

Info

ID:	28229
PubChem CID:	826407
Reduced:	NOSC17H27 (1)
Stoich.:	ABCD17E27 (1)
Weight, g/mol:	276.172545
ΔH_f, kcal/mol:	-53.61
Dipole, Da:	1.81
IP(EA), eV:	-8.56(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]acetate

Drug info:

PubChemData

Smile

CN(C)CCC[C@]1(CCCC[C@@H]1SC2=CC=CC=C2)O

DOS

IR

Vibrations