Geometry & MOs

Info

ID:	137248
PubChem CID:	52176557
Reduced:	BrSN2O4C12H13 (1)
Stoich.:	ABC2D4E12F13 (1)
Weight, g/mol:	459.108662
ΔH_f, kcal/mol:	-112.95
Dipole, Da:	4.97
IP(EA), eV:	-10.27(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(benzenesulfonyl)-1-[(3S)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)S(=O)(=O)NCC(=O)OCCCC#N

DOS

IR

Vibrations