Geometry & MOs

Info

ID:	226978
PubChem CID:	87559357
Reduced:	NCl2O4H19C20 (1)
Stoich.:	AB2C4D19E20 (1)
Weight, g/mol:	220.963892
ΔH_f, kcal/mol:	-84.97
Dipole, Da:	4.38
IP(EA), eV:	-9.2(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(cyanomethylsulfanylcarbothioylsulfanyl)propanoic acid

Drug info:

PubChemData

Smile

CCO/N=C(/C1=CC=CC=C1COC2=C(C=CC=C2C=C(Cl)Cl)C)\C(=O)O

DOS

IR

Vibrations