Geometry & MOs

Info

ID:	149422
PubChem CID:	53789095
Reduced:	SO3N5C20H28 (1)
Stoich.:	AB3C5D20E28 (1)
Weight, g/mol:	212.13472
ΔH_f, kcal/mol:	-12.87
Dipole, Da:	6.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.779083
Charge, e:	0

Chem-info

IUPAC name:

5-(2-hexylsulfanylethyl)-1H-pyrazole

Drug info:

PubChemData

Smile

CCN1CCN(CC1)[N+]2=NOC(=C2)NC(=O)C(C)(C)CSC(=O)C3=CC=CC=C3

DOS

IR

Vibrations