[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+)

C10H12Cl3HgN2O3S+ — CID 70520577

IUPAC[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+)
SMILESC=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(N)C1S[Hg+]
InChIInChI=1S/C10H13Cl3N2O3S.Hg/c1-4(2)6(9(17)18-3-10(11,12)13)15-7(16)5(14)8(15)19;/h5-6,8,19H,1,3,14H2,2H3;/q;+2/p-1
InChIKeyXTEPOKVJTSZJMF-UHFFFAOYSA-M
MW547.23 g/mol
LogP1.54
Rot. Bonds5

About [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+)

[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+) (PubChem CID 70520577) has the molecular formula C10H12Cl3HgN2O3S+ and a molecular weight of 547.23 g/mol. Its IUPAC name is [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+).

Molecular Properties

Compound Name[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+)
PubChem CID70520577
Molecular FormulaC10H12Cl3HgN2O3S+
Molecular Weight547.23 g/mol
Exact Mass546.93
IUPAC Name[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+)
SMILESC=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(N)C1S[Hg+]
InChIInChI=1S/C10H13Cl3N2O3S.Hg/c1-4(2)6(9(17)18-3-10(11,12)13)15-7(16)5(14)8(15)19;/h5-6,8,19H,1,3,14H2,2H3;/q;+2/p-1
InChIKeyXTEPOKVJTSZJMF-UHFFFAOYSA-M
XLogP1.54
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+)?
The IUPAC name of [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+) (CID 70520577) is [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+).
What is the SMILES notation for [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+)?
The canonical SMILES for [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+) is C=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(N)C1S[Hg+].
What is the InChIKey of [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+)?
The InChIKey is XTEPOKVJTSZJMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13Cl3N2O3S.Hg/c1-4(2)6(9(17)18-3-10(11,12)13)15-7(16)5(14)8(15)19;/h5-6,8,19H,1,3,14H2,2H3;/q;+2/p-1.
What are the key properties of [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+)?
[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+) has a molecular weight of 547.23 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+) is sourced from PubChem (CID 70520577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).