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

C13H17NO4S — CID 3129054

IUPACN-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO4S/c1-10-2-4-12(5-3-10)18-8-13(15)14-11-6-7-19(16,17)9-11/h2-5,11H,6-9H2,1H3,(H,14,15)
InChIKeySUXJNUHMZWEJIT-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.68
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide (PubChem CID 3129054) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
PubChem CID3129054
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO4S/c1-10-2-4-12(5-3-10)18-8-13(15)14-11-6-7-19(16,17)9-11/h2-5,11H,6-9H2,1H3,(H,14,15)
InChIKeySUXJNUHMZWEJIT-UHFFFAOYSA-N
XLogP0.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide (CID 3129054) is N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide?
The InChIKey is SUXJNUHMZWEJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10-2-4-12(5-3-10)18-8-13(15)14-11-6-7-19(16,17)9-11/h2-5,11H,6-9H2,1H3,(H,14,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide has a molecular weight of 283.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 3129054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).