ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate

C8H11NO3S — CID 20568744

IUPACethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate
SMILESCCOC(=O)/C=C/SC1CC(=O)N1
InChIInChI=1S/C8H11NO3S/c1-2-12-8(11)3-4-13-7-5-6(10)9-7/h3-4,7H,2,5H2,1H3,(H,9,10)/b4-3+
InChIKeyHEDFNYSIPDHXHV-ONEGZZNKSA-N
MW201.25 g/mol
LogP0.64
Rot. Bonds4

About ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate

ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate (PubChem CID 20568744) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate
PubChem CID20568744
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Nameethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate
SMILESCCOC(=O)/C=C/SC1CC(=O)N1
InChIInChI=1S/C8H11NO3S/c1-2-12-8(11)3-4-13-7-5-6(10)9-7/h3-4,7H,2,5H2,1H3,(H,9,10)/b4-3+
InChIKeyHEDFNYSIPDHXHV-ONEGZZNKSA-N
XLogP0.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate
CID 54492673
ethyl (Z)-3-cyclohexylsulfanylprop-2-enoate
CID 46906509
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl 5-oxopyrrolidine-2,3-dicarboxylate
CID 45272996
1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate
CID 129058726
ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate
CID 138979865
1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate
CID 122480493
prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate
CID 18781965
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate
CID 59077267
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate (CID 20568744) is ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate is CCOC(=O)/C=C/SC1CC(=O)N1.
What is the InChIKey of ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate?
The InChIKey is HEDFNYSIPDHXHV-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-2-12-8(11)3-4-13-7-5-6(10)9-7/h3-4,7H,2,5H2,1H3,(H,9,10)/b4-3+.
What are the key properties of ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate?
ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate has a molecular weight of 201.25 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate is sourced from PubChem (CID 20568744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).