2-chloro-6-methylsulfanylpyridine-4-carboxylic acid

C7H6ClNO2S — CID 61023609

IUPAC2-chloro-6-methylsulfanylpyridine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C7H6ClNO2S/c1-12-6-3-4(7(10)11)2-5(8)9-6/h2-3H,1H3,(H,10,11)
InChIKeyHHHZIJIOJMURLW-UHFFFAOYSA-N
MW203.65 g/mol
LogP2.16
Rot. Bonds2

About 2-chloro-6-methylsulfanylpyridine-4-carboxylic acid

2-chloro-6-methylsulfanylpyridine-4-carboxylic acid (PubChem CID 61023609) has the molecular formula C7H6ClNO2S and a molecular weight of 203.65 g/mol. Its IUPAC name is 2-chloro-6-methylsulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-methylsulfanylpyridine-4-carboxylic acid
PubChem CID61023609
Molecular FormulaC7H6ClNO2S
Molecular Weight203.65 g/mol
Exact Mass202.98
IUPAC Name2-chloro-6-methylsulfanylpyridine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C7H6ClNO2S/c1-12-6-3-4(7(10)11)2-5(8)9-6/h2-3H,1H3,(H,10,11)
InChIKeyHHHZIJIOJMURLW-UHFFFAOYSA-N
XLogP2.16
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.65
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylsulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-methylsulfanylpyridine-4-carboxylic acid (CID 61023609) is 2-chloro-6-methylsulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-methylsulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-methylsulfanylpyridine-4-carboxylic acid is CSc1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-methylsulfanylpyridine-4-carboxylic acid?
The InChIKey is HHHZIJIOJMURLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2S/c1-12-6-3-4(7(10)11)2-5(8)9-6/h2-3H,1H3,(H,10,11).
What are the key properties of 2-chloro-6-methylsulfanylpyridine-4-carboxylic acid?
2-chloro-6-methylsulfanylpyridine-4-carboxylic acid has a molecular weight of 203.65 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methylsulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 61023609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).