Geometry & MOs

Info

ID:	229499
PubChem CID:	87567857
Reduced:	ClFO2S2N3C21H23 (1)
Stoich.:	ABC2D2E3F21G23 (1)
Weight, g/mol:	431.113747
ΔH_f, kcal/mol:	-51.1
Dipole, Da:	4.58
IP(EA), eV:	-9.41(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] ethanethioate

Drug info:

PubChemData

Smile

CC(=O)SC\1CCN(C/C1=C\C2=CSN=N2)C(C3=CC=CC=C3F)C(=O)C4CC4.Cl

DOS

IR

Vibrations