5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid

C13H8Cl2FNO2S — CID 106993415

IUPAC5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(SCc2ccc(Cl)nc2Cl)ccc1F
InChIInChI=1S/C13H8Cl2FNO2S/c14-11-4-1-7(12(15)17-11)6-20-8-2-3-10(16)9(5-8)13(18)19/h1-5H,6H2,(H,18,19)
InChIKeyOGTIOOUIHLSMHS-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.52
Rot. Bonds4

About 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid

5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid (PubChem CID 106993415) has the molecular formula C13H8Cl2FNO2S and a molecular weight of 332.18 g/mol. Its IUPAC name is 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
PubChem CID106993415
Molecular FormulaC13H8Cl2FNO2S
Molecular Weight332.18 g/mol
Exact Mass330.96
IUPAC Name5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(SCc2ccc(Cl)nc2Cl)ccc1F
InChIInChI=1S/C13H8Cl2FNO2S/c14-11-4-1-7(12(15)17-11)6-20-8-2-3-10(16)9(5-8)13(18)19/h1-5H,6H2,(H,18,19)
InChIKeyOGTIOOUIHLSMHS-UHFFFAOYSA-N
XLogP4.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 54.52
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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Related Compounds

2-[(2,3,5,6-Tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid
CID 15453450
4-[(2,3,5,6-Tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid
CID 22001924
5-Fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid
CID 23094048
2-[(6-Fluoro-2-pyridinyl)methylsulfanyl]benzoic acid
CID 156768409
2-(2,6-Dichloro-4-pyridinyl)-3,5-difluorobenzoic acid
CID 165410682
2-(2,6-Dichloro-4-pyridinyl)-5-fluorobenzoic acid
CID 165411391
2-Chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid
CID 43167548
5-Chloro-2-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 43323190
5-Chloro-2-fluoro-3-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 43323191
5-Chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
CID 43323199
2-Fluoro-5-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 43323589
4-Fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 43323653

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid (CID 106993415) is 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid is O=C(O)c1cc(SCc2ccc(Cl)nc2Cl)ccc1F.
What is the InChIKey of 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
The InChIKey is OGTIOOUIHLSMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FNO2S/c14-11-4-1-7(12(15)17-11)6-20-8-2-3-10(16)9(5-8)13(18)19/h1-5H,6H2,(H,18,19).
What are the key properties of 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid has a molecular weight of 332.18 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106993415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).