Geometry & MOs

Info

ID:	204866
PubChem CID:	80022644
Reduced:	NSO2C16H21 (1)
Stoich.:	ABC2D16E21 (1)
Weight, g/mol:	282.128966
ΔH_f, kcal/mol:	-42.68
Dipole, Da:	4.75
IP(EA), eV:	-8.86(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-ethoxyphenoxy)methyl]oxan-4-yl]methanethiol

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C#N)OCC2(CCCCC2)CS

DOS

IR

Vibrations