lithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline

C11H9BrLiNO3S — CID 20643086

IUPAClithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline
SMILESCOc1c([S-](=O)=O)cc(Br)c2ccc(C)nc12.[Li+]
InChIInChI=1S/C11H9BrNO3S.Li/c1-6-3-4-7-8(12)5-9(17(14)15)11(16-2)10(7)13-6;/h3-5H,1-2H3;/q-1;+1
InChIKeyFEXIJJPWLZIXNG-UHFFFAOYSA-N
MW322.11 g/mol
LogP-0.01
Rot. Bonds2

About lithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline

lithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline (PubChem CID 20643086) has the molecular formula C11H9BrLiNO3S and a molecular weight of 322.11 g/mol. Its IUPAC name is lithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline.

Molecular Properties

Compound Namelithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline
PubChem CID20643086
Molecular FormulaC11H9BrLiNO3S
Molecular Weight322.11 g/mol
Exact Mass320.96
IUPAC Namelithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline
SMILESCOc1c([S-](=O)=O)cc(Br)c2ccc(C)nc12.[Li+]
InChIInChI=1S/C11H9BrNO3S.Li/c1-6-3-4-7-8(12)5-9(17(14)15)11(16-2)10(7)13-6;/h3-5H,1-2H3;/q-1;+1
InChIKeyFEXIJJPWLZIXNG-UHFFFAOYSA-N
XLogP-0.01
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline?
The IUPAC name of lithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline (CID 20643086) is lithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline.
What is the SMILES notation for lithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline?
The canonical SMILES for lithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline is COc1c([S-](=O)=O)cc(Br)c2ccc(C)nc12.[Li+].
What is the InChIKey of lithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline?
The InChIKey is FEXIJJPWLZIXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrNO3S.Li/c1-6-3-4-7-8(12)5-9(17(14)15)11(16-2)10(7)13-6;/h3-5H,1-2H3;/q-1;+1.
What are the key properties of lithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline?
lithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline has a molecular weight of 322.11 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-bromo-8-methoxy-2-methyl-7-sulfinatoquinoline is sourced from PubChem (CID 20643086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).