2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide

C13H13Cl2NO3S — CID 2937247

IUPAC2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCSC1=O
InChIInChI=1S/C13H13Cl2NO3S/c1-7(12(17)16-10-4-5-20-13(10)18)19-11-3-2-8(14)6-9(11)15/h2-3,6-7,10H,4-5H2,1H3,(H,16,17)
InChIKeyFUBUTIUKVPKMEL-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.91
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide

2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide (PubChem CID 2937247) has the molecular formula C13H13Cl2NO3S and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide
PubChem CID2937247
Molecular FormulaC13H13Cl2NO3S
Molecular Weight334.22 g/mol
Exact Mass333.00
IUPAC Name2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCSC1=O
InChIInChI=1S/C13H13Cl2NO3S/c1-7(12(17)16-10-4-5-20-13(10)18)19-11-3-2-8(14)6-9(11)15/h2-3,6-7,10H,4-5H2,1H3,(H,16,17)
InChIKeyFUBUTIUKVPKMEL-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide (CID 2937247) is 2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCSC1=O.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide?
The InChIKey is FUBUTIUKVPKMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3S/c1-7(12(17)16-10-4-5-20-13(10)18)19-11-3-2-8(14)6-9(11)15/h2-3,6-7,10H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide?
2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide has a molecular weight of 334.22 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide is sourced from PubChem (CID 2937247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).