(2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate

C12H15NO8S2 — CID 87318333

IUPAC(2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate
SMILESCC(=O)SCC(=O)OC(=O)CC/C(=N/O)OC(=O)CSC(C)=O
InChIInChI=1S/C12H15NO8S2/c1-7(14)22-5-11(17)20-9(13-19)3-4-10(16)21-12(18)6-23-8(2)15/h19H,3-6H2,1-2H3/b13-9-
InChIKeyOTOGAOSLEMINNS-LCYFTJDESA-N
MW365.39 g/mol
LogP0.73
Rot. Bonds7

About (2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate

(2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate (PubChem CID 87318333) has the molecular formula C12H15NO8S2 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate.

Molecular Properties

Compound Name(2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate
PubChem CID87318333
Molecular FormulaC12H15NO8S2
Molecular Weight365.39 g/mol
Exact Mass365.02
IUPAC Name(2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate
SMILESCC(=O)SCC(=O)OC(=O)CC/C(=N/O)OC(=O)CSC(C)=O
InChIInChI=1S/C12H15NO8S2/c1-7(14)22-5-11(17)20-9(13-19)3-4-10(16)21-12(18)6-23-8(2)15/h19H,3-6H2,1-2H3/b13-9-
InChIKeyOTOGAOSLEMINNS-LCYFTJDESA-N
XLogP0.73
TPSA136.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.39
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate?
The IUPAC name of (2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate (CID 87318333) is (2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate.
What is the SMILES notation for (2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate?
The canonical SMILES for (2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate is CC(=O)SCC(=O)OC(=O)CC/C(=N/O)OC(=O)CSC(C)=O.
What is the InChIKey of (2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate?
The InChIKey is OTOGAOSLEMINNS-LCYFTJDESA-N. The full InChI is InChI=1S/C12H15NO8S2/c1-7(14)22-5-11(17)20-9(13-19)3-4-10(16)21-12(18)6-23-8(2)15/h19H,3-6H2,1-2H3/b13-9-.
What are the key properties of (2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate?
(2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate has a molecular weight of 365.39 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylsulfanylacetyl) (4Z)-4-(2-acetylsulfanylacetyl)oxy-4-hydroxyiminobutanoate is sourced from PubChem (CID 87318333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).