Geometry & MOs

Info

ID:	161591
PubChem CID:	57392082
Reduced:	SCl2N4H26C29 (1)
Stoich.:	AB2C4D26E29 (1)
Weight, g/mol:	325.034354
ΔH_f, kcal/mol:	115.86
Dipole, Da:	2.08
IP(EA), eV:	-8.51(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-benzylsulfanyl-5-(3-isothiocyanatophenyl)-1,3,4-oxadiazole

Drug info:

PubChemData

Smile

C1CC2[C@@H](N[C@@H](C(C1)C2=NNC3=NC(=CS3)C4=CC=CC=C4)C5=CC=CC=C5Cl)C6=CC=CC=C6Cl

DOS

IR

Vibrations