[1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite

C12H19FN2O4S — CID 59356233

IUPAC[1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite
SMILESCCOCCNC(=O)CCCN1C(=O)CC(SF)C1=O
InChIInChI=1S/C12H19FN2O4S/c1-2-19-7-5-14-10(16)4-3-6-15-11(17)8-9(20-13)12(15)18/h9H,2-8H2,1H3,(H,14,16)
InChIKeySURSGTQEYDKSLN-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.66
Rot. Bonds9

About [1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite

[1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite (PubChem CID 59356233) has the molecular formula C12H19FN2O4S and a molecular weight of 306.36 g/mol. Its IUPAC name is [1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite
PubChem CID59356233
Molecular FormulaC12H19FN2O4S
Molecular Weight306.36 g/mol
Exact Mass306.10
IUPAC Name[1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite
SMILESCCOCCNC(=O)CCCN1C(=O)CC(SF)C1=O
InChIInChI=1S/C12H19FN2O4S/c1-2-19-7-5-14-10(16)4-3-6-15-11(17)8-9(20-13)12(15)18/h9H,2-8H2,1H3,(H,14,16)
InChIKeySURSGTQEYDKSLN-UHFFFAOYSA-N
XLogP0.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite?
The IUPAC name of [1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite (CID 59356233) is [1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite.
What is the SMILES notation for [1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite?
The canonical SMILES for [1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite is CCOCCNC(=O)CCCN1C(=O)CC(SF)C1=O.
What is the InChIKey of [1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite?
The InChIKey is SURSGTQEYDKSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O4S/c1-2-19-7-5-14-10(16)4-3-6-15-11(17)8-9(20-13)12(15)18/h9H,2-8H2,1H3,(H,14,16).
What are the key properties of [1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite?
[1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite has a molecular weight of 306.36 g/mol, XLogP of 0.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-ethoxyethylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite is sourced from PubChem (CID 59356233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).