magnesium;2H-phenoxathiin-2-ide;bromide

C12H7BrMgOS — CID 86023756

IUPACmagnesium;2H-phenoxathiin-2-ide;bromide
SMILES[Br-].[Mg+2].[c-]1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C12H7OS.BrH.Mg/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;;/h1-3,5-8H;1H;/q-1;;+2/p-1
InChIKeyBYMOKIKZBLSECD-UHFFFAOYSA-M
MW303.46 g/mol
LogP0.37
Rot. Bonds

About magnesium;2H-phenoxathiin-2-ide;bromide

magnesium;2H-phenoxathiin-2-ide;bromide (PubChem CID 86023756) has the molecular formula C12H7BrMgOS and a molecular weight of 303.46 g/mol. Its IUPAC name is magnesium;2H-phenoxathiin-2-ide;bromide.

Molecular Properties

Compound Namemagnesium;2H-phenoxathiin-2-ide;bromide
PubChem CID86023756
Molecular FormulaC12H7BrMgOS
Molecular Weight303.46 g/mol
Exact Mass301.93
IUPAC Namemagnesium;2H-phenoxathiin-2-ide;bromide
SMILES[Br-].[Mg+2].[c-]1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C12H7OS.BrH.Mg/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;;/h1-3,5-8H;1H;/q-1;;+2/p-1
InChIKeyBYMOKIKZBLSECD-UHFFFAOYSA-M
XLogP0.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.46
LogP ≤ 50.37
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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Related Compounds

1-deuteriophenoxathiine
CID 171478310
3-propan-2-ylphenoxathiine
CID 170963215
CID 171469440
CID 171469440
magnesium;5H-1,3-benzoxathiol-5-ide;bromide
CID 169291096
6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10691601
6-phenyl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10810089
2,3-dimethyl-1,4-benzoxathiine
CID 166787932
N-phenylphenoxathiin-2-amine
CID 166714584
spiro[thioxanthene-9,9'-xanthene]
CID 59096341
8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 177106396
3-[(2-methylpropan-2-yl)oxy]phenoxathiine
CID 18687734
2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 174257791

Frequently Asked Questions

What is the IUPAC name of magnesium;2H-phenoxathiin-2-ide;bromide?
The IUPAC name of magnesium;2H-phenoxathiin-2-ide;bromide (CID 86023756) is magnesium;2H-phenoxathiin-2-ide;bromide.
What is the SMILES notation for magnesium;2H-phenoxathiin-2-ide;bromide?
The canonical SMILES for magnesium;2H-phenoxathiin-2-ide;bromide is [Br-].[Mg+2].[c-]1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of magnesium;2H-phenoxathiin-2-ide;bromide?
The InChIKey is BYMOKIKZBLSECD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H7OS.BrH.Mg/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;;/h1-3,5-8H;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;2H-phenoxathiin-2-ide;bromide?
magnesium;2H-phenoxathiin-2-ide;bromide has a molecular weight of 303.46 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2H-phenoxathiin-2-ide;bromide is sourced from PubChem (CID 86023756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).