zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone

C12H12O3SZn+2 — CID 22351834

IUPACzinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone
SMILESCC(=O)c1cc(C(C)=O)c(S)c(C(C)=O)c1.[Zn+2]
InChIInChI=1S/C12H12O3S.Zn/c1-6(13)9-4-10(7(2)14)12(16)11(5-9)8(3)15;/h4-5,16H,1-3H3;/q;+2
InChIKeyLXCCXWFYITXGAB-UHFFFAOYSA-N
MW301.68 g/mol
LogP2.58
Rot. Bonds3

About zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone

zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone (PubChem CID 22351834) has the molecular formula C12H12O3SZn+2 and a molecular weight of 301.68 g/mol. Its IUPAC name is zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone.

Molecular Properties

Compound Namezinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone
PubChem CID22351834
Molecular FormulaC12H12O3SZn+2
Molecular Weight301.68 g/mol
Exact Mass299.98
IUPAC Namezinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone
SMILESCC(=O)c1cc(C(C)=O)c(S)c(C(C)=O)c1.[Zn+2]
InChIInChI=1S/C12H12O3S.Zn/c1-6(13)9-4-10(7(2)14)12(16)11(5-9)8(3)15;/h4-5,16H,1-3H3;/q;+2
InChIKeyLXCCXWFYITXGAB-UHFFFAOYSA-N
XLogP2.58
TPSA51.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-diacetyl-4-aminophenyl)ethanone
CID 172790356
2,4,6-triacetylbenzoic acid
CID 126563511
1-(3,5-diacetyl-4-phosphorosophenyl)ethanone
CID 172808350
1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone
CID 158699125
5-acetyl-2-sulfanylbenzamide
CID 22351950
1-(4-acetyl-3-prop-1-en-2-ylphenyl)ethanone
CID 143618771
sodium 2-sulfanylbenzene-1,3,5-tricarboxamide
CID 22351625
1-(4,5-dimethyl-2-sulfanylphenyl)ethanone
CID 130137149
1-[3,4-bis(sulfanyl)phenyl]ethanone
CID 158371144
1-(2,3,4-trihydroxy-5-methylphenyl)ethanone
CID 56838439
1-(3-acetyl-5-methylphenyl)ethanone;ethane
CID 142103327
1-(5-sulfanylthiophen-3-yl)ethanone
CID 139909699

Frequently Asked Questions

What is the IUPAC name of zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone?
The IUPAC name of zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone (CID 22351834) is zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone.
What is the SMILES notation for zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone?
The canonical SMILES for zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone is CC(=O)c1cc(C(C)=O)c(S)c(C(C)=O)c1.[Zn+2].
What is the InChIKey of zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone?
The InChIKey is LXCCXWFYITXGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S.Zn/c1-6(13)9-4-10(7(2)14)12(16)11(5-9)8(3)15;/h4-5,16H,1-3H3;/q;+2.
What are the key properties of zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone?
zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone has a molecular weight of 301.68 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone is sourced from PubChem (CID 22351834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).