Geometry & MOs

Info

ID:	360929
PubChem CID:	127301760
Reduced:	N2S2O5C16H22 (1)
Stoich.:	A2B2C5D16E22 (1)
Weight, g/mol:	336.114378
ΔH_f, kcal/mol:	-198.2
Dipole, Da:	4.89
IP(EA), eV:	-8.94(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(1,1-dioxo-1,4-thiazepane-4-carbonyl)phenyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

CC1CC2=C(N1S(=O)(=O)C)C=CC(=C2)C(=O)N3CCCS(=O)(=O)CC3

DOS

IR

Vibrations