magnesium;benzene;bis(4-bromo-2-methylthiophene);bromide

C16H15Br3MgS2 — CID 158576993

IUPACmagnesium;benzene;bis(4-bromo-2-methylthiophene);bromide
SMILESCc1cc(Br)cs1.Cc1cc(Br)cs1.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C6H5.2C5H5BrS.BrH.Mg/c1-2-4-6-5-3-1;2*1-4-2-5(6)3-7-4;;/h1-5H;2*2-3H,1H3;1H;/q-1;;;;+2/p-1
InChIKeyJMGGVUXPNXLPRH-UHFFFAOYSA-M
MW535.45 g/mol
LogP3.75
Rot. Bonds

About magnesium;benzene;bis(4-bromo-2-methylthiophene);bromide

magnesium;benzene;bis(4-bromo-2-methylthiophene);bromide (PubChem CID 158576993) has the molecular formula C16H15Br3MgS2 and a molecular weight of 535.45 g/mol. Its IUPAC name is magnesium;benzene;bis(4-bromo-2-methylthiophene);bromide.

Molecular Properties

Compound Namemagnesium;benzene;bis(4-bromo-2-methylthiophene);bromide
PubChem CID158576993
Molecular FormulaC16H15Br3MgS2
Molecular Weight535.45 g/mol
Exact Mass531.80
IUPAC Namemagnesium;benzene;bis(4-bromo-2-methylthiophene);bromide
SMILESCc1cc(Br)cs1.Cc1cc(Br)cs1.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C6H5.2C5H5BrS.BrH.Mg/c1-2-4-6-5-3-1;2*1-4-2-5(6)3-7-4;;/h1-5H;2*2-3H,1H3;1H;/q-1;;;;+2/p-1
InChIKeyJMGGVUXPNXLPRH-UHFFFAOYSA-M
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 53.75
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

magnesium;4-bromo-2-methylthiophene;tert-butylbenzene;4-(4-tert-butylphenyl)-2-methylthiophene;bromide
CID 162045592
4-bromo-2-methylthiophene;5-methylthiophene-3-carbaldehyde
CID 158194298
(4-bromothiophen-2-yl)-(5-methylthiophen-3-yl)methanamine
CID 65105046
magnesium;benzene;carbanide;hydrochloride
CID 87590020
magnesium;benzene;copper(1+);dichloride
CID 134876099
benzene;rubidium(1+)
CID 58828835
benzene;ethane;zinc
CID 173385066
benzene;ethane;molybdenum(4+)
CID 172553481
benzene;carbanide;toluene;tungsten(2+)
CID 143728683
2,4-dimethylthiophene;vanadium
CID 143324996
benzene;titanium(2+);dichloride
CID 171374998
benzene;carbanide;rhenium
CID 59092745

Frequently Asked Questions

What is the IUPAC name of magnesium;benzene;bis(4-bromo-2-methylthiophene);bromide?
The IUPAC name of magnesium;benzene;bis(4-bromo-2-methylthiophene);bromide (CID 158576993) is magnesium;benzene;bis(4-bromo-2-methylthiophene);bromide.
What is the SMILES notation for magnesium;benzene;bis(4-bromo-2-methylthiophene);bromide?
The canonical SMILES for magnesium;benzene;bis(4-bromo-2-methylthiophene);bromide is Cc1cc(Br)cs1.Cc1cc(Br)cs1.[Br-].[Mg+2].[c-]1ccccc1.
What is the InChIKey of magnesium;benzene;bis(4-bromo-2-methylthiophene);bromide?
The InChIKey is JMGGVUXPNXLPRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5.2C5H5BrS.BrH.Mg/c1-2-4-6-5-3-1;2*1-4-2-5(6)3-7-4;;/h1-5H;2*2-3H,1H3;1H;/q-1;;;;+2/p-1.
What are the key properties of magnesium;benzene;bis(4-bromo-2-methylthiophene);bromide?
magnesium;benzene;bis(4-bromo-2-methylthiophene);bromide has a molecular weight of 535.45 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;benzene;bis(4-bromo-2-methylthiophene);bromide is sourced from PubChem (CID 158576993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).