magnesium;hexylsulfanylbenzene;bromide

C12H17BrMgS — CID 91656187

IUPACmagnesium;hexylsulfanylbenzene;bromide
SMILESCCCCCCSc1[c-]cccc1.[Br-].[Mg+2]
InChIInChI=1S/C12H17S.BrH.Mg/c1-2-3-4-8-11-13-12-9-6-5-7-10-12;;/h5-7,9H,2-4,8,11H2,1H3;1H;/q-1;;+2/p-1
InChIKeyDRUIVHMCOUEAPA-UHFFFAOYSA-M
MW297.54 g/mol
LogP0.78
Rot. Bonds6

About magnesium;hexylsulfanylbenzene;bromide

magnesium;hexylsulfanylbenzene;bromide (PubChem CID 91656187) has the molecular formula C12H17BrMgS and a molecular weight of 297.54 g/mol. Its IUPAC name is magnesium;hexylsulfanylbenzene;bromide.

Molecular Properties

Compound Namemagnesium;hexylsulfanylbenzene;bromide
PubChem CID91656187
Molecular FormulaC12H17BrMgS
Molecular Weight297.54 g/mol
Exact Mass296.01
IUPAC Namemagnesium;hexylsulfanylbenzene;bromide
SMILESCCCCCCSc1[c-]cccc1.[Br-].[Mg+2]
InChIInChI=1S/C12H17S.BrH.Mg/c1-2-3-4-8-11-13-12-9-6-5-7-10-12;;/h5-7,9H,2-4,8,11H2,1H3;1H;/q-1;;+2/p-1
InChIKeyDRUIVHMCOUEAPA-UHFFFAOYSA-M
XLogP0.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.54
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(tricosylsulfanyl)benzene
CID 91011021
nickel;octylsulfanylbenzene
CID 157277722
magnesium;octylbenzene;chloride
CID 88593205
magnesium;2-methylpropane;octoxybenzene;hydrobromide
CID 87198466
lithium dodecylbenzene
CID 140587981
dodecylbenzene;molybdenum
CID 174580500
1-methyl-2-undecylsulfanylbenzene
CID 173415196
2-tetracosylsulfanylphenol
CID 139712021
bromozinc(1+);hexylsulfanylbenzene
CID 146001940
2-propyl-1,3-bis(tetradecylsulfanyl)benzene
CID 91139382
N-methyl-1-(2-pentylsulfanylphenyl)ethanamine
CID 107750679
4-octadecylsulfanylpyridine
CID 177449547

Frequently Asked Questions

What is the IUPAC name of magnesium;hexylsulfanylbenzene;bromide?
The IUPAC name of magnesium;hexylsulfanylbenzene;bromide (CID 91656187) is magnesium;hexylsulfanylbenzene;bromide.
What is the SMILES notation for magnesium;hexylsulfanylbenzene;bromide?
The canonical SMILES for magnesium;hexylsulfanylbenzene;bromide is CCCCCCSc1[c-]cccc1.[Br-].[Mg+2].
What is the InChIKey of magnesium;hexylsulfanylbenzene;bromide?
The InChIKey is DRUIVHMCOUEAPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17S.BrH.Mg/c1-2-3-4-8-11-13-12-9-6-5-7-10-12;;/h5-7,9H,2-4,8,11H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;hexylsulfanylbenzene;bromide?
magnesium;hexylsulfanylbenzene;bromide has a molecular weight of 297.54 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;hexylsulfanylbenzene;bromide is sourced from PubChem (CID 91656187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).