2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

C12H14BrNO4S — CID 2886846

IUPAC2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(COc1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO4S/c13-9-1-3-11(4-2-9)18-7-12(15)14-10-5-6-19(16,17)8-10/h1-4,10H,5-8H2,(H,14,15)
InChIKeyWTJHICIAUGVQSU-UHFFFAOYSA-N
MW348.22 g/mol
LogP1.13
Rot. Bonds4

About 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 2886846) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID2886846
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(COc1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO4S/c13-9-1-3-11(4-2-9)18-7-12(15)14-10-5-6-19(16,17)8-10/h1-4,10H,5-8H2,(H,14,15)
InChIKeyWTJHICIAUGVQSU-UHFFFAOYSA-N
XLogP1.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 2850487
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
CID 2935977
N-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)acetamide
CID 4649705
2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide
CID 155521438
2-(4-bromophenoxy)-N-cyclopropylacetamide
CID 2631886
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-phenoxyphenoxy)acetamide
CID 3129052
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 4520259
2-(2,4-dibromophenoxy)-N-[(E)-3-methylsulfonylprop-2-enyl]acetamide
CID 135137860
2-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3236331
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 3904205
2-(2,4-dibromophenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 18777474
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-phenoxyacetamide
CID 2792219

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 2886846) is 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(COc1ccc(Br)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is WTJHICIAUGVQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c13-9-1-3-11(4-2-9)18-7-12(15)14-10-5-6-19(16,17)8-10/h1-4,10H,5-8H2,(H,14,15).
What are the key properties of 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 348.22 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 2886846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).