2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid

C8H12O5S — CID 21262259

IUPAC2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(SC(C)=O)C(=O)O
InChIInChI=1S/C8H12O5S/c1-5(9)14-6(8(11)12)3-4-7(10)13-2/h6H,3-4H2,1-2H3,(H,11,12)
InChIKeyCFSZFWNYASZFMF-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.67
Rot. Bonds5

About 2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid

2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid (PubChem CID 21262259) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid
PubChem CID21262259
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(SC(C)=O)C(=O)O
InChIInChI=1S/C8H12O5S/c1-5(9)14-6(8(11)12)3-4-7(10)13-2/h6H,3-4H2,1-2H3,(H,11,12)
InChIKeyCFSZFWNYASZFMF-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
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-acetylsulfanyl-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid (CID 21262259) is 2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(SC(C)=O)C(=O)O.
What is the InChIKey of 2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid?
The InChIKey is CFSZFWNYASZFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c1-5(9)14-6(8(11)12)3-4-7(10)13-2/h6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid?
2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid has a molecular weight of 220.25 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 21262259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).