Geometry & MOs

Info

ID:	371759
PubChem CID:	131271530
Reduced:	O2S2C11H12 (1)
Stoich.:	A2B2C11D12 (1)
Weight, g/mol:	182.141913
ΔH_f, kcal/mol:	-46.22
Dipole, Da:	4.06
IP(EA), eV:	-8.43(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-propan-2-yloxyazepane-4-carbonitrile

Drug info:

PubChemData

Smile

COC1=C(C(=C2C(=C1)C=CS2)SC)CO

DOS

IR

Vibrations