N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide

C13H16FNO4S — CID 2885854

IUPACN-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO4S/c1-15(11-6-7-20(17,18)9-11)13(16)8-19-12-4-2-10(14)3-5-12/h2-5,11H,6-9H2,1H3
InChIKeyXRESKEMZUJLBAW-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.85
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide (PubChem CID 2885854) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide
PubChem CID2885854
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO4S/c1-15(11-6-7-20(17,18)9-11)13(16)8-19-12-4-2-10(14)3-5-12/h2-5,11H,6-9H2,1H3
InChIKeyXRESKEMZUJLBAW-UHFFFAOYSA-N
XLogP0.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide (CID 2885854) is N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide is CN(C(=O)COc1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide?
The InChIKey is XRESKEMZUJLBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-15(11-6-7-20(17,18)9-11)13(16)8-19-12-4-2-10(14)3-5-12/h2-5,11H,6-9H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide has a molecular weight of 301.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide is sourced from PubChem (CID 2885854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).