6-iodo-7-methylsulfanylquinoline-3-carboxylic acid

C11H8INO2S — CID 129276241

IUPAC6-iodo-7-methylsulfanylquinoline-3-carboxylic acid
SMILESCSc1cc2ncc(C(=O)O)cc2cc1I
InChIInChI=1S/C11H8INO2S/c1-16-10-4-9-6(3-8(10)12)2-7(5-13-9)11(14)15/h2-5H,1H3,(H,14,15)
InChIKeyLKDBCRKLGGWBCK-UHFFFAOYSA-N
MW345.16 g/mol
LogP3.26
Rot. Bonds2

About 6-iodo-7-methylsulfanylquinoline-3-carboxylic acid

6-iodo-7-methylsulfanylquinoline-3-carboxylic acid (PubChem CID 129276241) has the molecular formula C11H8INO2S and a molecular weight of 345.16 g/mol. Its IUPAC name is 6-iodo-7-methylsulfanylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-iodo-7-methylsulfanylquinoline-3-carboxylic acid
PubChem CID129276241
Molecular FormulaC11H8INO2S
Molecular Weight345.16 g/mol
Exact Mass344.93
IUPAC Name6-iodo-7-methylsulfanylquinoline-3-carboxylic acid
SMILESCSc1cc2ncc(C(=O)O)cc2cc1I
InChIInChI=1S/C11H8INO2S/c1-16-10-4-9-6(3-8(10)12)2-7(5-13-9)11(14)15/h2-5H,1H3,(H,14,15)
InChIKeyLKDBCRKLGGWBCK-UHFFFAOYSA-N
XLogP3.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,7-dihydroxyquinoline-3-carboxylic acid
CID 135795174
8-methylsulfanylquinoline-3-carboxylic acid
CID 126609848
6-chloroquinoline-3-carboxylic acid
CID 14241492
7-amino-6-methylquinoline-3-carboxylic acid
CID 129276404
6-propan-2-ylquinoline-3-carboxylic acid
CID 82113674
6-bromo-7-(difluoromethoxy)quinoline-3-carboxylic acid
CID 129247771
6-hydroxyquinoline-3-carboxylic acid
CID 58902455
6-chloro-7-(2,2-difluorocyclopropyl)quinoline-3-carboxylic acid
CID 129247514
carbonyl dichloride;quinoline-3-carboxylic acid
CID 175289113
7-cyclobutyl-6-methylquinoline-3-carboxylic acid
CID 129275964
7-(azetidin-1-yl)-1,6-naphthyridine-3-carboxylic acid
CID 142496402
2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine-6-carboxylic acid
CID 83819985

Frequently Asked Questions

What is the IUPAC name of 6-iodo-7-methylsulfanylquinoline-3-carboxylic acid?
The IUPAC name of 6-iodo-7-methylsulfanylquinoline-3-carboxylic acid (CID 129276241) is 6-iodo-7-methylsulfanylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-iodo-7-methylsulfanylquinoline-3-carboxylic acid?
The canonical SMILES for 6-iodo-7-methylsulfanylquinoline-3-carboxylic acid is CSc1cc2ncc(C(=O)O)cc2cc1I.
What is the InChIKey of 6-iodo-7-methylsulfanylquinoline-3-carboxylic acid?
The InChIKey is LKDBCRKLGGWBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO2S/c1-16-10-4-9-6(3-8(10)12)2-7(5-13-9)11(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 6-iodo-7-methylsulfanylquinoline-3-carboxylic acid?
6-iodo-7-methylsulfanylquinoline-3-carboxylic acid has a molecular weight of 345.16 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-7-methylsulfanylquinoline-3-carboxylic acid is sourced from PubChem (CID 129276241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).