2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate

C10H14Cl3NO4S — CID 70558792

IUPAC2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate
SMILESCCSC1NC(=O)C1CCOC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO4S/c1-2-19-8-6(7(15)14-8)3-4-17-9(16)18-5-10(11,12)13/h6,8H,2-5H2,1H3,(H,14,15)
InChIKeyIEINSOMBJIXFTP-UHFFFAOYSA-N
MW350.65 g/mol
LogP2.73
Rot. Bonds6

About 2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate

2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 70558792) has the molecular formula C10H14Cl3NO4S and a molecular weight of 350.65 g/mol. Its IUPAC name is 2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate
PubChem CID70558792
Molecular FormulaC10H14Cl3NO4S
Molecular Weight350.65 g/mol
Exact Mass348.97
IUPAC Name2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate
SMILESCCSC1NC(=O)C1CCOC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO4S/c1-2-19-8-6(7(15)14-8)3-4-17-9(16)18-5-10(11,12)13/h6,8H,2-5H2,1H3,(H,14,15)
InChIKeyIEINSOMBJIXFTP-UHFFFAOYSA-N
XLogP2.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.65
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate (CID 70558792) is 2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate is CCSC1NC(=O)C1CCOC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is IEINSOMBJIXFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl3NO4S/c1-2-19-8-6(7(15)14-8)3-4-17-9(16)18-5-10(11,12)13/h6,8H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate?
2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate has a molecular weight of 350.65 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 70558792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).