Geometry & MOs

Info

ID:	391461
PubChem CID:	135005412
Reduced:	INSO2C14H16 (1)
Stoich.:	ABCD2E14F16 (1)
Weight, g/mol:	388.99465
ΔH_f, kcal/mol:	-20.83
Dipole, Da:	6.55
IP(EA), eV:	-9.32(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-iodo-3-methylidene-1-(4-methylphenyl)sulfonyl-4,7-dihydro-2H-azepine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CC(=C)C/C(=C/I)/C2

DOS

IR

Vibrations