fluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate

C8H4FNO2S — CID 172605338

IUPACfluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
SMILESN#C/C(=C\c1cccs1)C(=O)OF
InChIInChI=1S/C8H4FNO2S/c9-12-8(11)6(5-10)4-7-2-1-3-13-7/h1-4H/b6-4+
InChIKeyZDTCOGHJOJGQJK-GQCTYLIASA-N
MW197.19 g/mol
LogP2.08
Rot. Bonds2

About fluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate

fluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate (PubChem CID 172605338) has the molecular formula C8H4FNO2S and a molecular weight of 197.19 g/mol. Its IUPAC name is fluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Namefluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
PubChem CID172605338
Molecular FormulaC8H4FNO2S
Molecular Weight197.19 g/mol
Exact Mass196.99
IUPAC Namefluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
SMILESN#C/C(=C\c1cccs1)C(=O)OF
InChIInChI=1S/C8H4FNO2S/c9-12-8(11)6(5-10)4-7-2-1-3-13-7/h1-4H/b6-4+
InChIKeyZDTCOGHJOJGQJK-GQCTYLIASA-N
XLogP2.08
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of fluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate (CID 172605338) is fluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for fluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for fluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate is N#C/C(=C\c1cccs1)C(=O)OF.
What is the InChIKey of fluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate?
The InChIKey is ZDTCOGHJOJGQJK-GQCTYLIASA-N. The full InChI is InChI=1S/C8H4FNO2S/c9-12-8(11)6(5-10)4-7-2-1-3-13-7/h1-4H/b6-4+.
What are the key properties of fluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate?
fluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate has a molecular weight of 197.19 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro (E)-2-cyano-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 172605338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).