2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid

C8H12O5S — CID 12774428

IUPAC2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CC(CSC(C)=O)C(=O)O
InChIInChI=1S/C8H12O5S/c1-5(9)14-4-6(8(11)12)3-7(10)13-2/h6H,3-4H2,1-2H3,(H,11,12)
InChIKeyQKYMKUPSZVPUPR-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.53
Rot. Bonds5

About 2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid

2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid (PubChem CID 12774428) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid
PubChem CID12774428
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CC(CSC(C)=O)C(=O)O
InChIInChI=1S/C8H12O5S/c1-5(9)14-4-6(8(11)12)3-7(10)13-2/h6H,3-4H2,1-2H3,(H,11,12)
InChIKeyQKYMKUPSZVPUPR-UHFFFAOYSA-N
XLogP0.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid (CID 12774428) is 2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid is COC(=O)CC(CSC(C)=O)C(=O)O.
What is the InChIKey of 2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid?
The InChIKey is QKYMKUPSZVPUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c1-5(9)14-4-6(8(11)12)3-7(10)13-2/h6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid?
2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid has a molecular weight of 220.25 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 12774428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).