Geometry & MOs

Info

ID:	202524
PubChem CID:	79682632
Reduced:	BrSO3C11H15 (1)
Stoich.:	ABC3D11E15 (1)
Weight, g/mol:	243.012077
ΔH_f, kcal/mol:	-112.63
Dipole, Da:	2.43
IP(EA), eV:	-9.33(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-4-(2,3-dihydroxypropylsulfanyl)benzonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)OCCSCC(CO)O

DOS

IR

Vibrations