Geometry & MOs

Info

ID:

166473

PubChem CID:

74694906

Reduced:

SN2O3C16H25 (1)

Stoich.:

AB2C3D16E25 (1)

Weight, g/mol:

139.030314

ΔHf, kcal/mol:

-82.22

Dipole, Da:

4.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756288

Charge, e:

 0

Chem-info

IUPAC name:

2-azaniumylpropane-1-sulfonate

Drug info:

PubChemData

Smile

CC(CC1=CC2=C(C=C1)OCO2)N(C)C(=O)C(CCSC)[NH3+]

DOS

IR

Vibrations