ethenyl 3-sulfanylpropanoate

C5H8O2S — CID 139945468

IUPACethenyl 3-sulfanylpropanoate
SMILESC=COC(=O)CCS
InChIInChI=1S/C5H8O2S/c1-2-7-5(6)3-4-8/h2,8H,1,3-4H2
InChIKeyXRNDGJPSEBRAJG-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.99
Rot. Bonds3

About ethenyl 3-sulfanylpropanoate

ethenyl 3-sulfanylpropanoate (PubChem CID 139945468) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is ethenyl 3-sulfanylpropanoate.

Molecular Properties

Compound Nameethenyl 3-sulfanylpropanoate
PubChem CID139945468
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Nameethenyl 3-sulfanylpropanoate
SMILESC=COC(=O)CCS
InChIInChI=1S/C5H8O2S/c1-2-7-5(6)3-4-8/h2,8H,1,3-4H2
InChIKeyXRNDGJPSEBRAJG-UHFFFAOYSA-N
XLogP0.99
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.99
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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Related Compounds

Vinyl mercaptoacetate
CID 57163285
Ethenyl 2-methoxyperoxysulfanylpropanoate
CID 20767322
Propa-1,2-dienyl 3-sulfanylpropanoate
CID 88558629
[(E)-2-sulfanylethenyl] acetate
CID 88605522
Prop-1-enyl 3-sulfanylpropanoate
CID 90977130
Prop-1-enyl 2-sulfanylpropanoate
CID 140996496
Ethenyl 2,2-bis(sulfanyl)acetate
CID 142746261
2-Sulfanylethenyl acetate
CID 151093628
2-Ethenoxyethyl 3-sulfanylpropanoate
CID 156783981
Ethene;ethyl 2-sulfanylpropanoate
CID 157391085
[(Z)-prop-1-enyl] 2-sulfanylpropanoate
CID 173119647
Sodium;ethenyl 2-sulfanylacetate;hydride
CID 173144862

Frequently Asked Questions

What is the IUPAC name of ethenyl 3-sulfanylpropanoate?
The IUPAC name of ethenyl 3-sulfanylpropanoate (CID 139945468) is ethenyl 3-sulfanylpropanoate.
What is the SMILES notation for ethenyl 3-sulfanylpropanoate?
The canonical SMILES for ethenyl 3-sulfanylpropanoate is C=COC(=O)CCS.
What is the InChIKey of ethenyl 3-sulfanylpropanoate?
The InChIKey is XRNDGJPSEBRAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-2-7-5(6)3-4-8/h2,8H,1,3-4H2.
What are the key properties of ethenyl 3-sulfanylpropanoate?
ethenyl 3-sulfanylpropanoate has a molecular weight of 132.18 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-sulfanylpropanoate is sourced from PubChem (CID 139945468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).