5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid

C13H8Cl2FNO2S — CID 116518727

IUPAC5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(SCc2cnc(Cl)cc2Cl)ccc1F
InChIInChI=1S/C13H8Cl2FNO2S/c14-10-4-12(15)17-5-7(10)6-20-8-1-2-11(16)9(3-8)13(18)19/h1-5H,6H2,(H,18,19)
InChIKeyFTFVSVZMEAURSA-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.52
Rot. Bonds4

About 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid

5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid (PubChem CID 116518727) has the molecular formula C13H8Cl2FNO2S and a molecular weight of 332.18 g/mol. Its IUPAC name is 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
PubChem CID116518727
Molecular FormulaC13H8Cl2FNO2S
Molecular Weight332.18 g/mol
Exact Mass330.96
IUPAC Name5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(SCc2cnc(Cl)cc2Cl)ccc1F
InChIInChI=1S/C13H8Cl2FNO2S/c14-10-4-12(15)17-5-7(10)6-20-8-1-2-11(16)9(3-8)13(18)19/h1-5H,6H2,(H,18,19)
InChIKeyFTFVSVZMEAURSA-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

5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113371653
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 106993415
2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371628
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
CID 116519604
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113454064
2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371599
2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid
CID 113371667
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
CID 116519558
4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline
CID 116519589
2-(4-chlorophenyl)-3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 116519749

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid (CID 116518727) is 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid is O=C(O)c1cc(SCc2cnc(Cl)cc2Cl)ccc1F.
What is the InChIKey of 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
The InChIKey is FTFVSVZMEAURSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FNO2S/c14-10-4-12(15)17-5-7(10)6-20-8-1-2-11(16)9(3-8)13(18)19/h1-5H,6H2,(H,18,19).
What are the key properties of 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid?
5-[(4,6-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-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid is sourced from PubChem (CID 116518727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).