Geometry & MOs

Info

ID:	131751
PubChem CID:	51258136
Reduced:	ClSN3O3C14H14 (1)
Stoich.:	ABC3D3E14F14 (1)
Weight, g/mol:	299.120467
ΔH_f, kcal/mol:	-81.75
Dipole, Da:	2.96
IP(EA), eV:	-9.32(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C(=O)NC1=NC(=CS1)CC(=O)N)OC2=CC(=CC=C2)Cl

DOS

IR

Vibrations