6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline

C12H12BrNS — CID 14991278

IUPAC6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline
SMILESCSc1cc(C)nc2ccc(CBr)cc12
InChIInChI=1S/C12H12BrNS/c1-8-5-12(15-2)10-6-9(7-13)3-4-11(10)14-8/h3-6H,7H2,1-2H3
InChIKeyCXCYNDOKGYELQE-UHFFFAOYSA-N
MW282.21 g/mol
LogP4.16
Rot. Bonds2

About 6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline

6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline (PubChem CID 14991278) has the molecular formula C12H12BrNS and a molecular weight of 282.21 g/mol. Its IUPAC name is 6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline.

Molecular Properties

Compound Name6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline
PubChem CID14991278
Molecular FormulaC12H12BrNS
Molecular Weight282.21 g/mol
Exact Mass280.99
IUPAC Name6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline
SMILESCSc1cc(C)nc2ccc(CBr)cc12
InChIInChI=1S/C12H12BrNS/c1-8-5-12(15-2)10-6-9(7-13)3-4-11(10)14-8/h3-6H,7H2,1-2H3
InChIKeyCXCYNDOKGYELQE-UHFFFAOYSA-N
XLogP4.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline?
The IUPAC name of 6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline (CID 14991278) is 6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline.
What is the SMILES notation for 6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline?
The canonical SMILES for 6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline is CSc1cc(C)nc2ccc(CBr)cc12.
What is the InChIKey of 6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline?
The InChIKey is CXCYNDOKGYELQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNS/c1-8-5-12(15-2)10-6-9(7-13)3-4-11(10)14-8/h3-6H,7H2,1-2H3.
What are the key properties of 6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline?
6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline has a molecular weight of 282.21 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2-methyl-4-methylsulfanylquinoline is sourced from PubChem (CID 14991278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).