Geometry & MOs

Info

ID:	397774
PubChem CID:	135030714
Reduced:	BrNSO4H12C17 (1)
Stoich.:	ABCD4E12F17 (1)
Weight, g/mol:	300.082016
ΔH_f, kcal/mol:	-25.65
Dipole, Da:	3.88
IP(EA), eV:	-9.06(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(E)-3-hydroxy-3-methoxy-1-phenylprop-2-enyl]sulfanylbenzaldehyde

Drug info:

PubChemData

Smile

COC(=O)C1=CC2=C(C=CC(=C2)Br)SC1C3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations