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

C16H23NO4S — CID 2939594

IUPAC2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)12-4-6-14(7-5-12)21-10-15(18)17-13-8-9-22(19,20)11-13/h4-7,13H,8-11H2,1-3H3,(H,17,18)
InChIKeyZSGGLLNOUVMDLB-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.67
Rot. Bonds4

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

2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 2939594) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID2939594
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)12-4-6-14(7-5-12)21-10-15(18)17-13-8-9-22(19,20)11-13/h4-7,13H,8-11H2,1-3H3,(H,17,18)
InChIKeyZSGGLLNOUVMDLB-UHFFFAOYSA-N
XLogP1.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.67
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
2-(2,3-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)propanamide
CID 2938849
N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 3129057
(E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methoxyphenyl)acrylamide
CID 6147159
2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 25163860
2-(4-tert-butylphenoxy)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-methylacetamide
CID 2941615
N-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-2-p-tolyloxy-acetamide
CID 3129054
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)-N-[4-(propan-2-yl)benzyl]acetamide
CID 4370898
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4551957
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(2-phenylphenoxy)acetamide
CID 4885216
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 24982884

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 2939594) is 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is CC(C)(C)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is ZSGGLLNOUVMDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(2,3)12-4-6-14(7-5-12)21-10-15(18)17-13-8-9-22(19,20)11-13/h4-7,13H,8-11H2,1-3H3,(H,17,18).
What are the key properties of 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 325.43 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 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)acetamide is sourced from PubChem (CID 2939594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).