Geometry & MOs

Info

ID:	202544
PubChem CID:	79683300
Reduced:	NSO3C7H11 (1)
Stoich.:	ABC3D7E11 (1)
Weight, g/mol:	241.057278
ΔH_f, kcal/mol:	-76.72
Dipole, Da:	3.5
IP(EA), eV:	-9.35(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,3-dihydroxypropylsulfanylmethyl)-4-fluorobenzonitrile

Drug info:

PubChemData

Smile

C1=C(C=NO1)CSCC(CO)O

DOS

IR

Vibrations