O-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate

C11H11Cl2NO2S — CID 91503063

IUPACO-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate
SMILESCC(=S)OCC(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO2S/c1-7(17)16-6-11(15)14-5-8-2-3-9(12)4-10(8)13/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyMDGHNWJZNPUJJG-UHFFFAOYSA-N
MW292.19 g/mol
LogP2.97
Rot. Bonds4

About O-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate

O-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate (PubChem CID 91503063) has the molecular formula C11H11Cl2NO2S and a molecular weight of 292.19 g/mol. Its IUPAC name is O-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameO-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate
PubChem CID91503063
Molecular FormulaC11H11Cl2NO2S
Molecular Weight292.19 g/mol
Exact Mass290.99
IUPAC NameO-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate
SMILESCC(=S)OCC(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO2S/c1-7(17)16-6-11(15)14-5-8-2-3-9(12)4-10(8)13/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyMDGHNWJZNPUJJG-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate?
The IUPAC name of O-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate (CID 91503063) is O-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for O-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate?
The canonical SMILES for O-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate is CC(=S)OCC(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of O-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate?
The InChIKey is MDGHNWJZNPUJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2S/c1-7(17)16-6-11(15)14-5-8-2-3-9(12)4-10(8)13/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of O-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate?
O-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate has a molecular weight of 292.19 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 91503063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).