3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid

C8H7BrFNO2S — CID 170900548

IUPAC3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ccc(F)c(Br)n1
InChIInChI=1S/C8H7BrFNO2S/c9-8-5(10)1-2-6(11-8)14-4-3-7(12)13/h1-2H,3-4H2,(H,12,13)
InChIKeyNZZDCTWXDVTIPN-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.55
Rot. Bonds4

About 3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid

3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 170900548) has the molecular formula C8H7BrFNO2S and a molecular weight of 280.12 g/mol. Its IUPAC name is 3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID170900548
Molecular FormulaC8H7BrFNO2S
Molecular Weight280.12 g/mol
Exact Mass278.94
IUPAC Name3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ccc(F)c(Br)n1
InChIInChI=1S/C8H7BrFNO2S/c9-8-5(10)1-2-6(11-8)14-4-3-7(12)13/h1-2H,3-4H2,(H,12,13)
InChIKeyNZZDCTWXDVTIPN-UHFFFAOYSA-N
XLogP2.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.55
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 3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid (CID 170900548) is 3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid is O=C(O)CCSc1ccc(F)c(Br)n1.
What is the InChIKey of 3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is NZZDCTWXDVTIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO2S/c9-8-5(10)1-2-6(11-8)14-4-3-7(12)13/h1-2H,3-4H2,(H,12,13).
What are the key properties of 3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid?
3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 280.12 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-5-fluoro-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 170900548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).