2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid

C15H13ClFNO2S — CID 102615119

IUPAC2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCc2cc(F)ccc2Cl)n1
InChIInChI=1S/C15H13ClFNO2S/c1-8-5-9(2)18-14(13(8)15(19)20)21-7-10-6-11(17)3-4-12(10)16/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyDJFHZTOAXGRZSG-UHFFFAOYSA-N
MW325.79 g/mol
LogP4.48
Rot. Bonds4

About 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid

2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 102615119) has the molecular formula C15H13ClFNO2S and a molecular weight of 325.79 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID102615119
Molecular FormulaC15H13ClFNO2S
Molecular Weight325.79 g/mol
Exact Mass325.03
IUPAC Name2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCc2cc(F)ccc2Cl)n1
InChIInChI=1S/C15H13ClFNO2S/c1-8-5-9(2)18-14(13(8)15(19)20)21-7-10-6-11(17)3-4-12(10)16/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyDJFHZTOAXGRZSG-UHFFFAOYSA-N
XLogP4.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid (CID 102615119) is 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SCc2cc(F)ccc2Cl)n1.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is DJFHZTOAXGRZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2S/c1-8-5-9(2)18-14(13(8)15(19)20)21-7-10-6-11(17)3-4-12(10)16/h3-6H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 325.79 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 102615119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).