ethenyl 2-acetylsulfanylacetate

C6H8O3S — CID 139751778

IUPACethenyl 2-acetylsulfanylacetate
SMILESC=COC(=O)CSC(C)=O
InChIInChI=1S/C6H8O3S/c1-3-9-6(8)4-10-5(2)7/h3H,1,4H2,2H3
InChIKeyXZFZSOAGUICCSU-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.95
Rot. Bonds3

About ethenyl 2-acetylsulfanylacetate

ethenyl 2-acetylsulfanylacetate (PubChem CID 139751778) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is ethenyl 2-acetylsulfanylacetate.

Molecular Properties

Compound Nameethenyl 2-acetylsulfanylacetate
PubChem CID139751778
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Nameethenyl 2-acetylsulfanylacetate
SMILESC=COC(=O)CSC(C)=O
InChIInChI=1S/C6H8O3S/c1-3-9-6(8)4-10-5(2)7/h3H,1,4H2,2H3
InChIKeyXZFZSOAGUICCSU-UHFFFAOYSA-N
XLogP0.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 2-acetylsulfanylacetate?
The IUPAC name of ethenyl 2-acetylsulfanylacetate (CID 139751778) is ethenyl 2-acetylsulfanylacetate.
What is the SMILES notation for ethenyl 2-acetylsulfanylacetate?
The canonical SMILES for ethenyl 2-acetylsulfanylacetate is C=COC(=O)CSC(C)=O.
What is the InChIKey of ethenyl 2-acetylsulfanylacetate?
The InChIKey is XZFZSOAGUICCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c1-3-9-6(8)4-10-5(2)7/h3H,1,4H2,2H3.
What are the key properties of ethenyl 2-acetylsulfanylacetate?
ethenyl 2-acetylsulfanylacetate has a molecular weight of 160.19 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-acetylsulfanylacetate is sourced from PubChem (CID 139751778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).