methyl 2-acetylsulfanylacetate

C5H8O3S — CID 15055261

IUPACmethyl 2-acetylsulfanylacetate
SMILESCOC(=O)CSC(C)=O
InChIInChI=1S/C5H8O3S/c1-4(6)9-3-5(7)8-2/h3H2,1-2H3
InChIKeyWGAKBPHFWSHHFN-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.44
Rot. Bonds2

About methyl 2-acetylsulfanylacetate

methyl 2-acetylsulfanylacetate (PubChem CID 15055261) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is methyl 2-acetylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-acetylsulfanylacetate
PubChem CID15055261
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Namemethyl 2-acetylsulfanylacetate
SMILESCOC(=O)CSC(C)=O
InChIInChI=1S/C5H8O3S/c1-4(6)9-3-5(7)8-2/h3H2,1-2H3
InChIKeyWGAKBPHFWSHHFN-UHFFFAOYSA-N
XLogP0.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetylsulfanylacetate?
The IUPAC name of methyl 2-acetylsulfanylacetate (CID 15055261) is methyl 2-acetylsulfanylacetate.
What is the SMILES notation for methyl 2-acetylsulfanylacetate?
The canonical SMILES for methyl 2-acetylsulfanylacetate is COC(=O)CSC(C)=O.
What is the InChIKey of methyl 2-acetylsulfanylacetate?
The InChIKey is WGAKBPHFWSHHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-4(6)9-3-5(7)8-2/h3H2,1-2H3.
What are the key properties of methyl 2-acetylsulfanylacetate?
methyl 2-acetylsulfanylacetate has a molecular weight of 148.18 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylsulfanylacetate is sourced from PubChem (CID 15055261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).