2-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid

C8H12O5S — CID 23336170

IUPAC2-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid
SMILESCC(=O)OCC(CSC(C)=O)C(=O)O
InChIInChI=1S/C8H12O5S/c1-5(9)13-3-7(8(11)12)4-14-6(2)10/h7H,3-4H2,1-2H3,(H,11,12)
InChIKeyLHCGWDIMEQGSLF-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.53
Rot. Bonds5

About 2-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid

2-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid (PubChem CID 23336170) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid
PubChem CID23336170
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name2-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid
SMILESCC(=O)OCC(CSC(C)=O)C(=O)O
InChIInChI=1S/C8H12O5S/c1-5(9)13-3-7(8(11)12)4-14-6(2)10/h7H,3-4H2,1-2H3,(H,11,12)
InChIKeyLHCGWDIMEQGSLF-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-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid?
The IUPAC name of 2-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid (CID 23336170) is 2-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid.
What is the SMILES notation for 2-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid?
The canonical SMILES for 2-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid is CC(=O)OCC(CSC(C)=O)C(=O)O.
What is the InChIKey of 2-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid?
The InChIKey is LHCGWDIMEQGSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c1-5(9)13-3-7(8(11)12)4-14-6(2)10/h7H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid?
2-(acetyloxymethyl)-3-acetylsulfanylpropanoic 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-(acetyloxymethyl)-3-acetylsulfanylpropanoic acid is sourced from PubChem (CID 23336170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).