1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione

C7H5BrFNS — CID 165125604

IUPAC1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione
SMILESCC(=S)c1ncc(Br)cc1F
InChIInChI=1S/C7H5BrFNS/c1-4(11)7-6(9)2-5(8)3-10-7/h2-3H,1H3
InChIKeyDIQLEMORCDMPMH-UHFFFAOYSA-N
MW234.09 g/mol
LogP2.72
Rot. Bonds1

About 1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione

1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione (PubChem CID 165125604) has the molecular formula C7H5BrFNS and a molecular weight of 234.09 g/mol. Its IUPAC name is 1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione.

Molecular Properties

Compound Name1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione
PubChem CID165125604
Molecular FormulaC7H5BrFNS
Molecular Weight234.09 g/mol
Exact Mass232.93
IUPAC Name1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione
SMILESCC(=S)c1ncc(Br)cc1F
InChIInChI=1S/C7H5BrFNS/c1-4(11)7-6(9)2-5(8)3-10-7/h2-3H,1H3
InChIKeyDIQLEMORCDMPMH-UHFFFAOYSA-N
XLogP2.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione?
The IUPAC name of 1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione (CID 165125604) is 1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione.
What is the SMILES notation for 1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione?
The canonical SMILES for 1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione is CC(=S)c1ncc(Br)cc1F.
What is the InChIKey of 1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione?
The InChIKey is DIQLEMORCDMPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNS/c1-4(11)7-6(9)2-5(8)3-10-7/h2-3H,1H3.
What are the key properties of 1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione?
1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione has a molecular weight of 234.09 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione is sourced from PubChem (CID 165125604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).