Geometry & MOs

Info

ID:	284847
PubChem CID:	104076881
Reduced:	OSN3H11C13 (1)
Stoich.:	ABC3D11E13 (1)
Weight, g/mol:	235.103085
ΔH_f, kcal/mol:	49.93
Dipole, Da:	3.75
IP(EA), eV:	-9.31(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1S)-1-hydroxyethyl]-3-(2-methylpropylsulfanyl)benzonitrile

Drug info:

PubChemData

Smile

C[C@H](C1=C(C=C(C=C1)C#N)SC2=NC=CC=N2)O

DOS

IR

Vibrations