2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C14H16N2O4S — CID 25163860

IUPAC2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)COc1cccc(C#N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O4S/c1-16(12-5-6-21(18,19)10-12)14(17)9-20-13-4-2-3-11(7-13)8-15/h2-4,7,12H,5-6,9-10H2,1H3
InChIKeyYDKLAIXZASDBJA-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.58
Rot. Bonds4

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

2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 25163860) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID25163860
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)COc1cccc(C#N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O4S/c1-16(12-5-6-21(18,19)10-12)14(17)9-20-13-4-2-3-11(7-13)8-15/h2-4,7,12H,5-6,9-10H2,1H3
InChIKeyYDKLAIXZASDBJA-UHFFFAOYSA-N
XLogP0.58
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 25163860) is 2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)COc1cccc(C#N)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is YDKLAIXZASDBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-16(12-5-6-21(18,19)10-12)14(17)9-20-13-4-2-3-11(7-13)8-15/h2-4,7,12H,5-6,9-10H2,1H3.
What are the key properties of 2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 308.36 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 25163860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).