Geometry & MOs

Info

ID:

231000

PubChem CID:

87572428

Reduced:

FN2O8H51C52 (1)

Stoich.:

AB2C8D51E52 (1)

Weight, g/mol:

278.013879

ΔHf, kcal/mol:

-195.9

Dipole, Da:

4.26

IP(EA), eV:

 -8.96(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol

Drug info:

PubChemData

Smile

CC1=C(C(=NN1)O[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)CC7=C(C=C(C=C7)OCC8=CC=CC=C8)F

DOS

IR

Vibrations