Geometry & MOs

Info

ID:

401820

PubChem CID:

135052770

Reduced:

ON2C5H7 (1)

Stoich.:

AB2C5D7 (1)

Weight, g/mol:

268.973584

ΔHf, kcal/mol:

26.18

Dipole, Da:

2.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.137927

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-(4-chlorophenyl)-2-cyano-3-oxopropanedithioate

Drug info:

PubChemData

Smile

C/C(=C\C=C/O)/[N+]#N

DOS

IR

Vibrations