magnesium;2-phenylsulfanyloxane;bromide

C11H13BrMgOS — CID 78066943

IUPACmagnesium;2-phenylsulfanyloxane;bromide
SMILES[Br-].[Mg+2].[c-]1ccc(SC2CCCCO2)cc1
InChIInChI=1S/C11H13OS.BrH.Mg/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11;;/h2-3,6-7,11H,4-5,8-9H2;1H;/q-1;;+2/p-1
InChIKeyHBAYXNBTUCEUJG-UHFFFAOYSA-M
MW297.50 g/mol
LogP-0.27
Rot. Bonds2

About magnesium;2-phenylsulfanyloxane;bromide

magnesium;2-phenylsulfanyloxane;bromide (PubChem CID 78066943) has the molecular formula C11H13BrMgOS and a molecular weight of 297.50 g/mol. Its IUPAC name is magnesium;2-phenylsulfanyloxane;bromide.

Molecular Properties

Compound Namemagnesium;2-phenylsulfanyloxane;bromide
PubChem CID78066943
Molecular FormulaC11H13BrMgOS
Molecular Weight297.50 g/mol
Exact Mass295.97
IUPAC Namemagnesium;2-phenylsulfanyloxane;bromide
SMILES[Br-].[Mg+2].[c-]1ccc(SC2CCCCO2)cc1
InChIInChI=1S/C11H13OS.BrH.Mg/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11;;/h2-3,6-7,11H,4-5,8-9H2;1H;/q-1;;+2/p-1
InChIKeyHBAYXNBTUCEUJG-UHFFFAOYSA-M
XLogP-0.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.50
LogP ≤ 5-0.27
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;2-phenylsulfanyloxane;bromide?
The IUPAC name of magnesium;2-phenylsulfanyloxane;bromide (CID 78066943) is magnesium;2-phenylsulfanyloxane;bromide.
What is the SMILES notation for magnesium;2-phenylsulfanyloxane;bromide?
The canonical SMILES for magnesium;2-phenylsulfanyloxane;bromide is [Br-].[Mg+2].[c-]1ccc(SC2CCCCO2)cc1.
What is the InChIKey of magnesium;2-phenylsulfanyloxane;bromide?
The InChIKey is HBAYXNBTUCEUJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13OS.BrH.Mg/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11;;/h2-3,6-7,11H,4-5,8-9H2;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;2-phenylsulfanyloxane;bromide?
magnesium;2-phenylsulfanyloxane;bromide has a molecular weight of 297.50 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-phenylsulfanyloxane;bromide is sourced from PubChem (CID 78066943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).