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

C16H23NO4S — CID 18165423

IUPAC2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H23NO4S/c1-3-12(2)13-4-6-15(7-5-13)21-10-16(18)17-14-8-9-22(19,20)11-14/h4-7,12,14H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyWSNZOBBAWQAEHC-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.88
Rot. Bonds6

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

2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 18165423) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID18165423
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H23NO4S/c1-3-12(2)13-4-6-15(7-5-13)21-10-16(18)17-14-8-9-22(19,20)11-14/h4-7,12,14H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyWSNZOBBAWQAEHC-UHFFFAOYSA-N
XLogP1.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 7079987
2-(4-anilinophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27710023
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 124772164
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842944

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 18165423) is 2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is CCC(C)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is WSNZOBBAWQAEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-12(2)13-4-6-15(7-5-13)21-10-16(18)17-14-8-9-22(19,20)11-14/h4-7,12,14H,3,8-11H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 325.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 18165423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).