2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile

C₁₂H₁₀FNS — CID 142972782

About 2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile

2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile (PubChem CID 142972782) has the molecular formula C₁₂H₁₀FNS and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile
• PubChem CID: 142972782
• Molecular Formula: C₁₂H₁₀FNS
• Molecular Weight: 219.28 g/mol
• Exact Mass: 219.05
• IUPAC Name: 2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile
• SMILES: C=CS/C=C(\C)c1cccc(F)c1C#N
• InChI: InChI=1S/C12H10FNS/c1-3-15-8-9(2)10-5-4-6-12(13)11(10)7-14/h3-6,8H,1H2,2H3/b9-8+
• InChIKey: KWORZKZEMMPZLC-CMDGGOBGSA-N
• XLogP: 3.93
• TPSA: 23.79 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	219.28
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile?

The IUPAC name of 2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile (CID 142972782) is 2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile.

What is the SMILES notation for 2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile?

The canonical SMILES for 2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile is C=CS/C=C(\C)c1cccc(F)c1C#N.

What is the InChIKey of 2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile?

The InChIKey is KWORZKZEMMPZLC-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H10FNS/c1-3-15-8-9(2)10-5-4-6-12(13)11(10)7-14/h3-6,8H,1H2,2H3/b9-8+.

What are the key properties of 2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile?

2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile has a molecular weight of 219.28 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-ethenylsulfanylprop-1-en-2-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 142972782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142972782 — identifiers, structure, computed properties (public domain)

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