Geometry & MOs

Info

ID:	232239
PubChem CID:	87575797
Reduced:	SCl2N2O6H26C29 (1)
Stoich.:	AB2C2D6E26F29 (1)
Weight, g/mol:	270.975604
ΔH_f, kcal/mol:	-213.56
Dipole, Da:	9.73
IP(EA), eV:	-9.21(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(trichloromethylsulfanyl)-1,3,3a,4,7,7a-hexahydroisoindole

Drug info:

PubChemData

Smile

CC1(CC2=C(C(=O)C1)C(=C(N2)/C=C/3\C4=C(C=CC(=C4)S(=O)(=O)CC5=C(C=CC=C5Cl)Cl)NC3=O)CCC(=O)O)C

DOS

IR

Vibrations