Geometry & MOs

Info

ID:	293213
PubChem CID:	117376719
Reduced:	NSO2C13H15 (1)
Stoich.:	ABC2D13E15 (1)
Weight, g/mol:	249.08235
ΔH_f, kcal/mol:	-66.7
Dipole, Da:	4.38
IP(EA), eV:	-9.23(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(isocyanatomethyl)phenoxy]thiane

Drug info:

PubChemData

Smile

CC(C)C1=NC2=C(S1)C=C(C=C2)CCC(=O)O

DOS

IR

Vibrations