Geometry & MOs

Info

ID:	394221
PubChem CID:	135022553
Reduced:	S2Br3H9C15 (1)
Stoich.:	A2B3C9D15 (1)
Weight, g/mol:	230.13068
ΔH_f, kcal/mol:	94.32
Dipole, Da:	3.08
IP(EA), eV:	-8.75(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-3-butyl-5,6-dihydro-1-benzoxocin-2-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)/C=C/C2=C(C3=C(S2)C(=C(S3)Br)Br)Br

DOS

IR

Vibrations