ethenyl 2-sulfanylacetate

C4H6O2S — CID 57163285

IUPACethenyl 2-sulfanylacetate
SMILESC=COC(=O)CS
InChIInChI=1S/C4H6O2S/c1-2-6-4(5)3-7/h2,7H,1,3H2
InChIKeyMFSBYHNKSXHXII-UHFFFAOYSA-N
MW118.16 g/mol
LogP0.60
Rot. Bonds2

About ethenyl 2-sulfanylacetate

ethenyl 2-sulfanylacetate (PubChem CID 57163285) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is ethenyl 2-sulfanylacetate.

Molecular Properties

Compound Nameethenyl 2-sulfanylacetate
PubChem CID57163285
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Nameethenyl 2-sulfanylacetate
SMILESC=COC(=O)CS
InChIInChI=1S/C4H6O2S/c1-2-6-4(5)3-7/h2,7H,1,3H2
InChIKeyMFSBYHNKSXHXII-UHFFFAOYSA-N
XLogP0.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 2-sulfanylacetate?
The IUPAC name of ethenyl 2-sulfanylacetate (CID 57163285) is ethenyl 2-sulfanylacetate.
What is the SMILES notation for ethenyl 2-sulfanylacetate?
The canonical SMILES for ethenyl 2-sulfanylacetate is C=COC(=O)CS.
What is the InChIKey of ethenyl 2-sulfanylacetate?
The InChIKey is MFSBYHNKSXHXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S/c1-2-6-4(5)3-7/h2,7H,1,3H2.
What are the key properties of ethenyl 2-sulfanylacetate?
ethenyl 2-sulfanylacetate has a molecular weight of 118.16 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-sulfanylacetate is sourced from PubChem (CID 57163285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).