Geometry & MOs

Info

ID:	375109
PubChem CID:	131466121
Reduced:	BrSN2O2H5C10 (1)
Stoich.:	ABC2D2E5F10 (1)
Weight, g/mol:	210.035065
ΔH_f, kcal/mol:	65.73
Dipole, Da:	4.34
IP(EA), eV:	-9.52(-2.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-hydroxy-2,3-dihydro-1-benzothiophene-2-carboxylate

Drug info:

PubChemData

Smile

C1=CSC2=C(C(=C(C=C21)C#N)CBr)[N+](=O)[O-]

DOS

IR

Vibrations