Geometry & MOs

Info

ID:	41517
PubChem CID:	8146061
Reduced:	ClOSF2N2H9C15 (1)
Stoich.:	ABCD2E2F9G15 (1)
Weight, g/mol:	421.173194
ΔH_f, kcal/mol:	-73.55
Dipole, Da:	4.24
IP(EA), eV:	-9.57(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3S)-1-[[5-(4-propan-2-ylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1F)SCC2=NC(=O)C3=C(N2)C=C(C=C3)Cl)F

DOS

IR

Vibrations