Geometry & MOs

Info

ID:	433859
PubChem CID:	135174002
Reduced:	ClNSO3C15H20 (1)
Stoich.:	ABCD3E15F20 (1)
Weight, g/mol:	349.111457
ΔH_f, kcal/mol:	-86.73
Dipole, Da:	6.63
IP(EA), eV:	-8.88(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-4-(methylamino)-1-oxo-3a,4,5,6-tetrahydro-3H-1-benzothiophene-2,7-dione

Drug info:

PubChemData

Smile

CN1[C@H]2C(=CS(=O)[C@]2(C1=O)[C@H](C3CCCC=C3)O)CCCl

DOS

IR

Vibrations