magnesium;propylsulfanylbenzene;bromide

C9H11BrMgS — CID 87561470

IUPACmagnesium;propylsulfanylbenzene;bromide
SMILESCCCSc1cc[c-]cc1.[Br-].[Mg+2]
InChIInChI=1S/C9H11S.BrH.Mg/c1-2-8-10-9-6-4-3-5-7-9;;/h4-7H,2,8H2,1H3;1H;/q-1;;+2/p-1
InChIKeyAHIRUFKSLCRSFX-UHFFFAOYSA-M
MW255.46 g/mol
LogP-0.39
Rot. Bonds3

About magnesium;propylsulfanylbenzene;bromide

magnesium;propylsulfanylbenzene;bromide (PubChem CID 87561470) has the molecular formula C9H11BrMgS and a molecular weight of 255.46 g/mol. Its IUPAC name is magnesium;propylsulfanylbenzene;bromide.

Molecular Properties

Compound Namemagnesium;propylsulfanylbenzene;bromide
PubChem CID87561470
Molecular FormulaC9H11BrMgS
Molecular Weight255.46 g/mol
Exact Mass253.96
IUPAC Namemagnesium;propylsulfanylbenzene;bromide
SMILESCCCSc1cc[c-]cc1.[Br-].[Mg+2]
InChIInChI=1S/C9H11S.BrH.Mg/c1-2-8-10-9-6-4-3-5-7-9;;/h4-7H,2,8H2,1H3;1H;/q-1;;+2/p-1
InChIKeyAHIRUFKSLCRSFX-UHFFFAOYSA-M
XLogP-0.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.46
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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;propylsulfanylbenzene;bromide?
The IUPAC name of magnesium;propylsulfanylbenzene;bromide (CID 87561470) is magnesium;propylsulfanylbenzene;bromide.
What is the SMILES notation for magnesium;propylsulfanylbenzene;bromide?
The canonical SMILES for magnesium;propylsulfanylbenzene;bromide is CCCSc1cc[c-]cc1.[Br-].[Mg+2].
What is the InChIKey of magnesium;propylsulfanylbenzene;bromide?
The InChIKey is AHIRUFKSLCRSFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11S.BrH.Mg/c1-2-8-10-9-6-4-3-5-7-9;;/h4-7H,2,8H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;propylsulfanylbenzene;bromide?
magnesium;propylsulfanylbenzene;bromide has a molecular weight of 255.46 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;propylsulfanylbenzene;bromide is sourced from PubChem (CID 87561470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).