Geometry & MOs

Info

ID:	310025
PubChem CID:	126572943
Reduced:	ClFSO2N6C22H24 (1)
Stoich.:	ABCD2E6F22G24 (1)
Weight, g/mol:	226.012222
ΔH_f, kcal/mol:	-15.86
Dipole, Da:	5.11
IP(EA), eV:	-7.26(-1.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(benzenecarbonothioylsulfanyl)propanoic acid

Drug info:

PubChemData

Smile

C[C@]1([C@@H]2CCNS2(C(C(=N1)N)(C)C)O)C3=C(C=CC(=C3)NC(=O)C4=C(C=C(C=N4)C#N)Cl)F

DOS

IR

Vibrations