Geometry & MOs

Info

ID:	230444
PubChem CID:	87570916
Reduced:	ClOSF2N3H11C17 (2)
Stoich.:	ABCD2E3F11G17 (2)
Weight, g/mol:	319.070071
ΔH_f, kcal/mol:	-11.87
Dipole, Da:	2.98
IP(EA), eV:	-9.51(-2.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-3-[2-(pyridin-2-yldisulfanyl)phenyl]butanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2C(O2)(CN3C(=NC=N3)SSC4=NC=NN4CC5(C(O5)C6=CC=CC=C6Cl)C7=C(C=C(C=C7)F)F)C8=C(C=C(C=C8)F)F)Cl

DOS

IR

Vibrations