2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid

C13H9ClFNO2S — CID 1132630

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C13H9ClFNO2S/c14-10-4-1-5-11(15)9(10)7-19-12-8(13(17)18)3-2-6-16-12/h1-6H,7H2,(H,17,18)
InChIKeyNASQHAZZQKLDAY-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.86
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 1132630) has the molecular formula C13H9ClFNO2S and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID1132630
Molecular FormulaC13H9ClFNO2S
Molecular Weight297.74 g/mol
Exact Mass297.00
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C13H9ClFNO2S/c14-10-4-1-5-11(15)9(10)7-19-12-8(13(17)18)3-2-6-16-12/h1-6H,7H2,(H,17,18)
InChIKeyNASQHAZZQKLDAY-UHFFFAOYSA-N
XLogP3.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 1132630) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is NASQHAZZQKLDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2S/c14-10-4-1-5-11(15)9(10)7-19-12-8(13(17)18)3-2-6-16-12/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 1132630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).