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

C10H14Cl5HgN2O3S — CID 70520582

IUPAC[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury;dihydrochloride
SMILESC=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(N)C1S[Hg].Cl.Cl
InChIInChI=1S/C10H13Cl3N2O3S.2ClH.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;2*1H;/q;;;+1/p-1
InChIKeyAWVBIVWNCZJMGB-UHFFFAOYSA-M
MW620.15 g/mol
LogP2.38
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;dihydrochloride

[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury;dihydrochloride (PubChem CID 70520582) has the molecular formula C10H14Cl5HgN2O3S and a molecular weight of 620.15 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;dihydrochloride.

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;dihydrochloride
PubChem CID70520582
Molecular FormulaC10H14Cl5HgN2O3S
Molecular Weight620.15 g/mol
Exact Mass618.89
IUPAC Name[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury;dihydrochloride
SMILESC=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(N)C1S[Hg].Cl.Cl
InChIInChI=1S/C10H13Cl3N2O3S.2ClH.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;2*1H;/q;;;+1/p-1
InChIKeyAWVBIVWNCZJMGB-UHFFFAOYSA-M
XLogP2.38
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.15
LogP ≤ 52.38
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;dihydrochloride?
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;dihydrochloride (CID 70520582) is [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is C=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(N)C1S[Hg].Cl.Cl.
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;dihydrochloride?
The InChIKey is AWVBIVWNCZJMGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13Cl3N2O3S.2ClH.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;2*1H;/q;;;+1/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;dihydrochloride?
[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury;dihydrochloride has a molecular weight of 620.15 g/mol, XLogP of 2.38, 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;dihydrochloride is sourced from PubChem (CID 70520582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).