Geometry & MOs

Info

ID:

401503

PubChem CID:

135051472

Reduced:

N2S2C21H31 (1)

Stoich.:

A2B2C21D31 (1)

Weight, g/mol:

175.91989

ΔHf, kcal/mol:

9.35

Dipole, Da:

7.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.308932

Charge, e:

 0

Chem-info

IUPAC name:

thiopyran-4-selone

Drug info:

PubChemData

Smile

CCN(CC)C(=[N+](CC)CC)/C(=C\1/C=C(SS1)C2=CC=C(C=C2)C)/C

DOS

IR

Vibrations