magnesium;5H-1,3-benzoxathiol-5-ide;bromide

C7H5BrMgOS — CID 169291096

IUPACmagnesium;5H-1,3-benzoxathiol-5-ide;bromide
SMILES[Br-].[Mg+2].[c-]1ccc2c(c1)SCO2
InChIInChI=1S/C7H5OS.BrH.Mg/c1-2-4-7-6(3-1)8-5-9-7;;/h1,3-4H,5H2;1H;/q-1;;+2/p-1
InChIKeyLEDRRPOHRWVTET-UHFFFAOYSA-M
MW241.39 g/mol
LogP-1.45
Rot. Bonds

About magnesium;5H-1,3-benzoxathiol-5-ide;bromide

magnesium;5H-1,3-benzoxathiol-5-ide;bromide (PubChem CID 169291096) has the molecular formula C7H5BrMgOS and a molecular weight of 241.39 g/mol. Its IUPAC name is magnesium;5H-1,3-benzoxathiol-5-ide;bromide.

Molecular Properties

Compound Namemagnesium;5H-1,3-benzoxathiol-5-ide;bromide
PubChem CID169291096
Molecular FormulaC7H5BrMgOS
Molecular Weight241.39 g/mol
Exact Mass239.91
IUPAC Namemagnesium;5H-1,3-benzoxathiol-5-ide;bromide
SMILES[Br-].[Mg+2].[c-]1ccc2c(c1)SCO2
InChIInChI=1S/C7H5OS.BrH.Mg/c1-2-4-7-6(3-1)8-5-9-7;;/h1,3-4H,5H2;1H;/q-1;;+2/p-1
InChIKeyLEDRRPOHRWVTET-UHFFFAOYSA-M
XLogP-1.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.39
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;5H-1,3-benzoxathiol-5-ide;bromide?
The IUPAC name of magnesium;5H-1,3-benzoxathiol-5-ide;bromide (CID 169291096) is magnesium;5H-1,3-benzoxathiol-5-ide;bromide.
What is the SMILES notation for magnesium;5H-1,3-benzoxathiol-5-ide;bromide?
The canonical SMILES for magnesium;5H-1,3-benzoxathiol-5-ide;bromide is [Br-].[Mg+2].[c-]1ccc2c(c1)SCO2.
What is the InChIKey of magnesium;5H-1,3-benzoxathiol-5-ide;bromide?
The InChIKey is LEDRRPOHRWVTET-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5OS.BrH.Mg/c1-2-4-7-6(3-1)8-5-9-7;;/h1,3-4H,5H2;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;5H-1,3-benzoxathiol-5-ide;bromide?
magnesium;5H-1,3-benzoxathiol-5-ide;bromide has a molecular weight of 241.39 g/mol, XLogP of -1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;5H-1,3-benzoxathiol-5-ide;bromide is sourced from PubChem (CID 169291096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).