Geometry & MOs

Info

ID:	399234
PubChem CID:	135038975
Reduced:	SN2O2C12H14 (1)
Stoich.:	AB2C2D12E14 (1)
Weight, g/mol:	282.146724
ΔH_f, kcal/mol:	-27.52
Dipole, Da:	3.39
IP(EA), eV:	-8.49(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl (3S)-3-hydroxy-4,4-dimethoxy-3-methylpentanoate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1CC2=CSC=N2)OC)N

DOS

IR

Vibrations