Geometry & MOs

Info

ID:	284484
PubChem CID:	104050205
Reduced:	NSO2C16H17 (1)
Stoich.:	ABC2D16E17 (1)
Weight, g/mol:	311.082744
ΔH_f, kcal/mol:	-49.59
Dipole, Da:	5.31
IP(EA), eV:	-9.46(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2,2-dimethyl-4-(2-nitrophenyl)sulfanyl-3-oxobutanoate

Drug info:

PubChemData

Smile

CC(C)(C1=CSC(=N1)C2CCC3=CC=CC=C23)C(=O)O

DOS

IR

Vibrations