Geometry & MOs

Info

ID:	407204
PubChem CID:	135079560
Reduced:	S2N3O3C12H13 (1)
Stoich.:	A2B3C3D12E13 (1)
Weight, g/mol:	278.108899
ΔH_f, kcal/mol:	-62.24
Dipole, Da:	9.15
IP(EA), eV:	-9.22(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[(Z)-3-anilinobut-2-enethioyl]amino]propanoate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)S(=O)(=O)C)NC(=S)C(C#N)C(=O)N

DOS

IR

Vibrations