Geometry & MOs

Info

ID:	343909
PubChem CID:	127267085
Reduced:	BrNOSC13H16 (1)
Stoich.:	ABCDE13F16 (1)
Weight, g/mol:	251.098
ΔH_f, kcal/mol:	-33.43
Dipole, Da:	4.25
IP(EA), eV:	-9.08(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(3-hydroxyphenyl)sulfanylpiperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(=O)N1CCC(CC1)SC2=CC(=CC=C2)Br

DOS

IR

Vibrations