4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid

C13H9F2NO2S — CID 63886335

IUPAC4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(CSc2ccc(F)cc2F)ccn1
InChIInChI=1S/C13H9F2NO2S/c14-9-1-2-12(10(15)6-9)19-7-8-3-4-16-11(5-8)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyIKPROTJDAIWIRA-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.35
Rot. Bonds4

About 4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid

4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid (PubChem CID 63886335) has the molecular formula C13H9F2NO2S and a molecular weight of 281.28 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
PubChem CID63886335
Molecular FormulaC13H9F2NO2S
Molecular Weight281.28 g/mol
Exact Mass281.03
IUPAC Name4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(CSc2ccc(F)cc2F)ccn1
InChIInChI=1S/C13H9F2NO2S/c14-9-1-2-12(10(15)6-9)19-7-8-3-4-16-11(5-8)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyIKPROTJDAIWIRA-UHFFFAOYSA-N
XLogP3.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine
CID 62045799
4-(methylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63884403
4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 112736376
4-[(2,5-difluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554389
4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794231
3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43244559
4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63883811
4-(2,4-difluorophenoxy)pyridine-2-carboxylic acid
CID 43325985
6-(2,4-difluorophenyl)sulfanylpyridazine-3-carboxylic acid
CID 60792591
4-[(3,5-difluorophenoxy)methyl]pyridine-2-carboxylic acid
CID 63886141
4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid
CID 107760823
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid (CID 63886335) is 4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid is O=C(O)c1cc(CSc2ccc(F)cc2F)ccn1.
What is the InChIKey of 4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The InChIKey is IKPROTJDAIWIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2S/c14-9-1-2-12(10(15)6-9)19-7-8-3-4-16-11(5-8)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 63886335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).