Geometry & MOs

Info

ID:	284846
PubChem CID:	104076839
Reduced:	NOSC18H19 (1)
Stoich.:	ABCD18E19 (1)
Weight, g/mol:	257.062283
ΔH_f, kcal/mol:	8.31
Dipole, Da:	4.39
IP(EA), eV:	-8.8(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1R)-1-hydroxyethyl]-3-pyrimidin-2-ylsulfanylbenzonitrile

Drug info:

PubChemData

Smile

C[C@@H](C1=C(C=C(C=C1)C#N)SC2=CC=C(C=C2)C(C)C)O

DOS

IR

Vibrations