Geometry & MOs

Info

ID:	284848
PubChem CID:	104076885
Reduced:	NOSC13H17 (1)
Stoich.:	ABCD13E17 (1)
Weight, g/mol:	223.0667
ΔH_f, kcal/mol:	-17.89
Dipole, Da:	4.77
IP(EA), eV:	-8.84(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1-hydroxyethyl)-3-(2-hydroxyethylsulfanyl)benzonitrile

Drug info:

PubChemData

Smile

C[C@@H](C1=C(C=C(C=C1)C#N)SCC(C)C)O

DOS

IR

Vibrations