[3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury

C10H14HgIN2O3S — CID 70519983

IUPAC[3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury
SMILESC=C(C)C(C(=O)OCCI)N1C(=O)C(N)C1S[Hg]
InChIInChI=1S/C10H15IN2O3S.Hg/c1-5(2)7(10(15)16-4-3-11)13-8(14)6(12)9(13)17;/h6-7,9,17H,1,3-4,12H2,2H3;/q;+1/p-1
InChIKeyGOGMQPPKUVTSAZ-UHFFFAOYSA-M
MW569.79 g/mol
LogP0.60
Rot. Bonds6

About [3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury

[3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury (PubChem CID 70519983) has the molecular formula C10H14HgIN2O3S and a molecular weight of 569.79 g/mol. Its IUPAC name is [3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury.

Molecular Properties

Compound Name[3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury
PubChem CID70519983
Molecular FormulaC10H14HgIN2O3S
Molecular Weight569.79 g/mol
Exact Mass570.95
IUPAC Name[3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury
SMILESC=C(C)C(C(=O)OCCI)N1C(=O)C(N)C1S[Hg]
InChIInChI=1S/C10H15IN2O3S.Hg/c1-5(2)7(10(15)16-4-3-11)13-8(14)6(12)9(13)17;/h6-7,9,17H,1,3-4,12H2,2H3;/q;+1/p-1
InChIKeyGOGMQPPKUVTSAZ-UHFFFAOYSA-M
XLogP0.60
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.79
LogP ≤ 50.60
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': 'iodine', '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-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury?
The IUPAC name of [3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury (CID 70519983) is [3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury.
What is the SMILES notation for [3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury?
The canonical SMILES for [3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury is C=C(C)C(C(=O)OCCI)N1C(=O)C(N)C1S[Hg].
What is the InChIKey of [3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury?
The InChIKey is GOGMQPPKUVTSAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15IN2O3S.Hg/c1-5(2)7(10(15)16-4-3-11)13-8(14)6(12)9(13)17;/h6-7,9,17H,1,3-4,12H2,2H3;/q;+1/p-1.
What are the key properties of [3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury?
[3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury has a molecular weight of 569.79 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury is sourced from PubChem (CID 70519983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).