Geometry & MOs

Info

ID:	32107
PubChem CID:	4266075
Reduced:	Cl2S2N3O3C17H19 (1)
Stoich.:	A2B2C3D3E17F19 (1)
Weight, g/mol:	507.90272
ΔH_f, kcal/mol:	-81.15
Dipole, Da:	7.72
IP(EA), eV:	-9.03(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate

Drug info:

PubChemData

Smile

CC(C(=O)NC1=C(C(=CC=C1)Cl)Cl)N2CCN(CC2)S(=O)(=O)C3=CC=CS3

DOS

IR

Vibrations