Geometry & MOs

Info

ID:	200465
PubChem CID:	79391361
Reduced:	NSO2C11H15 (1)
Stoich.:	ABC2D11E15 (1)
Weight, g/mol:	296.10823
ΔH_f, kcal/mol:	-84.81
Dipole, Da:	4.48
IP(EA), eV:	-8.52(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylbutanoate

Drug info:

PubChemData

Smile

CC(C(C)SC1=CC=CC=C1N)C(=O)O

DOS

IR

Vibrations