Geometry & MOs

Info

ID:	440218
PubChem CID:	135230129
Reduced:	ClOC12H21 (1)
Stoich.:	ABC12D21 (1)
Weight, g/mol:	299.101371
ΔH_f, kcal/mol:	-45.7
Dipole, Da:	1.46
IP(EA), eV:	-9.74(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(hexan-3-yldisulfanyl)-7-methyl-7-nitrocyclohepta-1,3,5-triene

Drug info:

PubChemData

Smile

CCC[C@@H]1CC(CC1=C)CCCOCl

DOS

IR

Vibrations