4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid

C13H9ClFNO2S — CID 79554792

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2c(F)cccc2Cl)ccn1
InChIInChI=1S/C13H9ClFNO2S/c14-10-2-1-3-11(15)9(10)7-19-8-4-5-16-12(6-8)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyNSRLZTACVOIHIT-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.86
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 79554792) has the molecular formula C13H9ClFNO2S and a molecular weight of 297.74 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
PubChem CID79554792
Molecular FormulaC13H9ClFNO2S
Molecular Weight297.74 g/mol
Exact Mass297.00
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2c(F)cccc2Cl)ccn1
InChIInChI=1S/C13H9ClFNO2S/c14-10-2-1-3-11(15)9(10)7-19-8-4-5-16-12(6-8)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyNSRLZTACVOIHIT-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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Related Compounds

1,2-dichloro-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzene
CID 2804332
4-[(2,5-difluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554389
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554451
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79133653
4-(2-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 43143103
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzoic acid
CID 4081214
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66356398
[4-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 113371991
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79014780
4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79561720
N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66349206
4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
CID 114471358

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid (CID 79554792) is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid is O=C(O)c1cc(SCc2c(F)cccc2Cl)ccn1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is NSRLZTACVOIHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2S/c14-10-2-1-3-11(15)9(10)7-19-8-4-5-16-12(6-8)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid?
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-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 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79554792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).