[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate

C11H7FN2O2S — CID 2960036

IUPAC[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate
SMILESN#CSC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C11H7FN2O2S/c12-7-1-3-8(4-2-7)14-10(15)5-9(11(14)16)17-6-13/h1-4,9H,5H2
InChIKeyDQNCYYOHSXGOGR-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.67
Rot. Bonds2

About [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate

[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate (PubChem CID 2960036) has the molecular formula C11H7FN2O2S and a molecular weight of 250.25 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate
PubChem CID2960036
Molecular FormulaC11H7FN2O2S
Molecular Weight250.25 g/mol
Exact Mass250.02
IUPAC Name[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate
SMILESN#CSC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C11H7FN2O2S/c12-7-1-3-8(4-2-7)14-10(15)5-9(11(14)16)17-6-13/h1-4,9H,5H2
InChIKeyDQNCYYOHSXGOGR-UHFFFAOYSA-N
XLogP1.67
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate?
The IUPAC name of [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate (CID 2960036) is [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate.
What is the SMILES notation for [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate?
The canonical SMILES for [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate is N#CSC1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate?
The InChIKey is DQNCYYOHSXGOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O2S/c12-7-1-3-8(4-2-7)14-10(15)5-9(11(14)16)17-6-13/h1-4,9H,5H2.
What are the key properties of [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate?
[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate has a molecular weight of 250.25 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] thiocyanate is sourced from PubChem (CID 2960036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).