1-bromo-2-methylsulfanylnaphthalene

C11H9BrS — CID 14317184

IUPAC1-bromo-2-methylsulfanylnaphthalene
SMILESCSc1ccc2ccccc2c1Br
InChIInChI=1S/C11H9BrS/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7H,1H3
InChIKeyIYTJAIPZOZCSOM-UHFFFAOYSA-N
MW253.16 g/mol
LogP4.32
Rot. Bonds1

About 1-bromo-2-methylsulfanylnaphthalene

1-bromo-2-methylsulfanylnaphthalene (PubChem CID 14317184) has the molecular formula C11H9BrS and a molecular weight of 253.16 g/mol. Its IUPAC name is 1-bromo-2-methylsulfanylnaphthalene.

Molecular Properties

Compound Name1-bromo-2-methylsulfanylnaphthalene
PubChem CID14317184
Molecular FormulaC11H9BrS
Molecular Weight253.16 g/mol
Exact Mass251.96
IUPAC Name1-bromo-2-methylsulfanylnaphthalene
SMILESCSc1ccc2ccccc2c1Br
InChIInChI=1S/C11H9BrS/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7H,1H3
InChIKeyIYTJAIPZOZCSOM-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.16
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methylsulfanylnaphthalene?
The IUPAC name of 1-bromo-2-methylsulfanylnaphthalene (CID 14317184) is 1-bromo-2-methylsulfanylnaphthalene.
What is the SMILES notation for 1-bromo-2-methylsulfanylnaphthalene?
The canonical SMILES for 1-bromo-2-methylsulfanylnaphthalene is CSc1ccc2ccccc2c1Br.
What is the InChIKey of 1-bromo-2-methylsulfanylnaphthalene?
The InChIKey is IYTJAIPZOZCSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrS/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7H,1H3.
What are the key properties of 1-bromo-2-methylsulfanylnaphthalene?
1-bromo-2-methylsulfanylnaphthalene has a molecular weight of 253.16 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methylsulfanylnaphthalene is sourced from PubChem (CID 14317184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).