4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol

C15H13FN2OS — CID 79710513

IUPAC4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(CSc2cnccn2)c1
InChIInChI=1S/C15H13FN2OS/c16-14-8-12(3-1-2-6-19)7-13(9-14)11-20-15-10-17-4-5-18-15/h4-5,7-10,19H,2,6,11H2
InChIKeyBMQHCNWVIQIRGA-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.64
Rot. Bonds4

About 4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol

4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 79710513) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
PubChem CID79710513
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(CSc2cnccn2)c1
InChIInChI=1S/C15H13FN2OS/c16-14-8-12(3-1-2-6-19)7-13(9-14)11-20-15-10-17-4-5-18-15/h4-5,7-10,19H,2,6,11H2
InChIKeyBMQHCNWVIQIRGA-UHFFFAOYSA-N
XLogP2.64
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol (CID 79710513) is 4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)cc(CSc2cnccn2)c1.
What is the InChIKey of 4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is BMQHCNWVIQIRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c16-14-8-12(3-1-2-6-19)7-13(9-14)11-20-15-10-17-4-5-18-15/h4-5,7-10,19H,2,6,11H2.
What are the key properties of 4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 288.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 79710513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).