Geometry & MOs

Info

ID:

177382

PubChem CID:

76178752

Reduced:

NOWC16H20 (1)

Stoich.:

ABCD16E20 (1)

Weight, g/mol:

219.105491

ΔHf, kcal/mol:

142.16

Dipole, Da:

6.56

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.468648

Charge, e:

 1

Chem-info

IUPAC name:

(1-ethoxy-3-hydroxy-1-oxohex-2-en-2-yl)-dimethylsulfanium

Drug info:

PubChemData

Smile

CC1C(C2C[CH-]CCC2NC1=O)C3=CC=CC=C3.[W+2]

DOS

IR

Vibrations