Geometry & MOs

Info

ID:	175123
PubChem CID:	75859062
Reduced:	O3N5C20H30 (1)
Stoich.:	A3B5C20D30 (1)
Weight, g/mol:	424.185435
ΔH_f, kcal/mol:	-69.78
Dipole, Da:	4.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785520
Charge, e:	0

Chem-info

IUPAC name:

2-(5-tert-butyl-2-methylphenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCCCN1C2C(C(=O)NC1=O)N(C(=N2)C[NH+](C)CCOC3=CC=CC=C3)C

DOS

IR

Vibrations