Geometry & MOs

Info

ID:	435016
PubChem CID:	135177547
Reduced:	NSF5O5H22C27 (1)
Stoich.:	ABC5D5E22F27 (1)
Weight, g/mol:	268.106791
ΔH_f, kcal/mol:	-137.94
Dipole, Da:	4.92
IP(EA), eV:	-8.68(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2,6-dimethylphenyl)methyl]-4-(disulfanyl)piperazine

Drug info:

PubChemData

Smile

COC1=C2C3C(CC4[C@]5([C@@]36CC5(N4CC7CC7)C=C([C@@H]6O2)OC(=S)OC8=C(C(=C(C(=C8F)F)F)F)F)O)C=C1

DOS

IR

Vibrations