Geometry & MOs

Info

ID:	16241
PubChem CID:	462636
Reduced:	SO2C7H7 (2)
Stoich.:	AB2C7D7 (2)
Weight, g/mol:	310.033351
ΔH_f, kcal/mol:	-112.39
Dipole, Da:	1.1
IP(EA), eV:	-8.82(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[6-(hydroxymethyl)dithiin-3-yl]methoxy]benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC(=CC=C1)OCC2=CC=C(SS2)CO

DOS

IR

Vibrations