2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid

C13H10FNO2S — CID 156768409

IUPAC2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1cccc(F)n1
InChIInChI=1S/C13H10FNO2S/c14-12-7-3-4-9(15-12)8-18-11-6-2-1-5-10(11)13(16)17/h1-7H,8H2,(H,16,17)
InChIKeyLAFQEXGQZQYDDU-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.21
Rot. Bonds4

About 2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid

2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid (PubChem CID 156768409) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid
PubChem CID156768409
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1cccc(F)n1
InChIInChI=1S/C13H10FNO2S/c14-12-7-3-4-9(15-12)8-18-11-6-2-1-5-10(11)13(16)17/h1-7H,8H2,(H,16,17)
InChIKeyLAFQEXGQZQYDDU-UHFFFAOYSA-N
XLogP3.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid (CID 156768409) is 2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1cccc(F)n1.
What is the InChIKey of 2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid?
The InChIKey is LAFQEXGQZQYDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c14-12-7-3-4-9(15-12)8-18-11-6-2-1-5-10(11)13(16)17/h1-7H,8H2,(H,16,17).
What are the key properties of 2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid?
2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-2-pyridinyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 156768409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).