4-fluoro-2-prop-2-enylsulfanylpyrimidine

C7H7FN2S — CID 68998079

IUPAC4-fluoro-2-prop-2-enylsulfanylpyrimidine
SMILESC=CCSc1nccc(F)n1
InChIInChI=1S/C7H7FN2S/c1-2-5-11-7-9-4-3-6(8)10-7/h2-4H,1,5H2
InChIKeyZHJMGOZISOHBKE-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.89
Rot. Bonds3

About 4-fluoro-2-prop-2-enylsulfanylpyrimidine

4-fluoro-2-prop-2-enylsulfanylpyrimidine (PubChem CID 68998079) has the molecular formula C7H7FN2S and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-fluoro-2-prop-2-enylsulfanylpyrimidine.

Molecular Properties

Compound Name4-fluoro-2-prop-2-enylsulfanylpyrimidine
PubChem CID68998079
Molecular FormulaC7H7FN2S
Molecular Weight170.21 g/mol
Exact Mass170.03
IUPAC Name4-fluoro-2-prop-2-enylsulfanylpyrimidine
SMILESC=CCSc1nccc(F)n1
InChIInChI=1S/C7H7FN2S/c1-2-5-11-7-9-4-3-6(8)10-7/h2-4H,1,5H2
InChIKeyZHJMGOZISOHBKE-UHFFFAOYSA-N
XLogP1.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-prop-2-enylsulfanylpyrimidine?
The IUPAC name of 4-fluoro-2-prop-2-enylsulfanylpyrimidine (CID 68998079) is 4-fluoro-2-prop-2-enylsulfanylpyrimidine.
What is the SMILES notation for 4-fluoro-2-prop-2-enylsulfanylpyrimidine?
The canonical SMILES for 4-fluoro-2-prop-2-enylsulfanylpyrimidine is C=CCSc1nccc(F)n1.
What is the InChIKey of 4-fluoro-2-prop-2-enylsulfanylpyrimidine?
The InChIKey is ZHJMGOZISOHBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2S/c1-2-5-11-7-9-4-3-6(8)10-7/h2-4H,1,5H2.
What are the key properties of 4-fluoro-2-prop-2-enylsulfanylpyrimidine?
4-fluoro-2-prop-2-enylsulfanylpyrimidine has a molecular weight of 170.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-prop-2-enylsulfanylpyrimidine is sourced from PubChem (CID 68998079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).