Geometry & MOs

Info

ID:	427725
PubChem CID:	135161728
Reduced:	ClNSO2C13H20 (1)
Stoich.:	ABCD2E13F20 (1)
Weight, g/mol:	288.095079
ΔH_f, kcal/mol:	-123.83
Dipole, Da:	5.94
IP(EA), eV:	-8.62(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-3a,4,5,6-tetrahydro-1-benzothiophen-7-one

Drug info:

PubChemData

Smile

CC1=C([C@@H]2CNC(=O)[C@@]2(S1)[C@H](C(C)C)O)CCCl

DOS

IR

Vibrations