Geometry & MOs

Info

ID:	361777
PubChem CID:	127304624
Reduced:	N2S2O3C17H20 (1)
Stoich.:	A2B2C3D17E20 (1)
Weight, g/mol:	299.130363
ΔH_f, kcal/mol:	-85.83
Dipole, Da:	8.04
IP(EA), eV:	-9.41(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,5-dimethylpyrazol-1-yl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C2=NC(=CS2)C(=O)N3CCCS(=O)(=O)CC3)C

DOS

IR

Vibrations