Geometry & MOs

Info

ID:	262378
PubChem CID:	103289395
Reduced:	ClNSH16C17 (1)
Stoich.:	ABCD16E17 (1)
Weight, g/mol:	318.048129
ΔH_f, kcal/mol:	70.92
Dipole, Da:	0.29
IP(EA), eV:	-8.79(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-[(2-chlorophenyl)methylsulfanylmethyl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CSCC2=CC=C(C=C2)C#CCN)Cl

DOS

IR

Vibrations