Geometry & MOs

Info

ID:	299536
PubChem CID:	117687341
Reduced:	NSO3C9H15 (1)
Stoich.:	ABC3D9E15 (1)
Weight, g/mol:	366.088557
ΔH_f, kcal/mol:	-147.63
Dipole, Da:	4.76
IP(EA), eV:	-9.55(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-3-tert-butylsulfanyl-2-isocyanato-2-methylpropanoyl] 4-nitrobenzoate

Drug info:

PubChemData

Smile

CCCCC1(CSC(=O)N1)C(=O)OC

DOS

IR

Vibrations