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

C17H25NO4S — CID 2941615

IUPAC2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)13-5-7-15(8-6-13)22-11-16(19)18(4)14-9-10-23(20,21)12-14/h5-8,14H,9-12H2,1-4H3
InChIKeyXLEIKWBJUQRGEN-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.01
Rot. Bonds4

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

2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 2941615) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID2941615
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)13-5-7-15(8-6-13)22-11-16(19)18(4)14-9-10-23(20,21)12-14/h5-8,14H,9-12H2,1-4H3
InChIKeyXLEIKWBJUQRGEN-UHFFFAOYSA-N
XLogP2.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 2941615) is 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)COc1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is XLEIKWBJUQRGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-17(2,3)13-5-7-15(8-6-13)22-11-16(19)18(4)14-9-10-23(20,21)12-14/h5-8,14H,9-12H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 339.46 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 2941615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).