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

C14H11FN2OS — CID 55249481

IUPAC3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(CSc2cnccn2)ccc1F
InChIInChI=1S/C14H11FN2OS/c15-13-4-3-11(8-12(13)2-1-7-18)10-19-14-9-16-5-6-17-14/h3-6,8-9,18H,7,10H2
InChIKeyCNMJUVQDLLKGSO-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.25
Rot. Bonds3

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

3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol (PubChem CID 55249481) has the molecular formula C14H11FN2OS and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
PubChem CID55249481
Molecular FormulaC14H11FN2OS
Molecular Weight274.32 g/mol
Exact Mass274.06
IUPAC Name3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(CSc2cnccn2)ccc1F
InChIInChI=1S/C14H11FN2OS/c15-13-4-3-11(8-12(13)2-1-7-18)10-19-14-9-16-5-6-17-14/h3-6,8-9,18H,7,10H2
InChIKeyCNMJUVQDLLKGSO-UHFFFAOYSA-N
XLogP2.25
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.25
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 3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol (CID 55249481) is 3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol is OCC#Cc1cc(CSc2cnccn2)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is CNMJUVQDLLKGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2OS/c15-13-4-3-11(8-12(13)2-1-7-18)10-19-14-9-16-5-6-17-14/h3-6,8-9,18H,7,10H2.
What are the key properties of 3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 274.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 55249481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).