Geometry & MOs

Info

ID:

433461

PubChem CID:

135173598

Reduced:

F2S2O7N9C47H55 (1)

Stoich.:

A2B2C7D9E47F55 (1)

Weight, g/mol:

312.133006

ΔHf, kcal/mol:

-290.17

Dipole, Da:

8.43

IP(EA), eV:

 -8.68(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-methyl-N-[4-[(4-methylphenyl)sulfanyloxymethyl]piperidin-1-yl]sulfanylmethanamine

Drug info:

PubChemData

Smile

CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)N4CCN(CC4)C(=O)CCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)C(C)(C)C)F

DOS

IR

Vibrations