ethenyl 2-sulfanylpropanoate

C5H8O2S — CID 174881982

IUPACethenyl 2-sulfanylpropanoate
SMILESC=COC(=O)C(C)S
InChIInChI=1S/C5H8O2S/c1-3-7-5(6)4(2)8/h3-4,8H,1H2,2H3
InChIKeyLJUYPZWXTCKYOW-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.99
Rot. Bonds2

About ethenyl 2-sulfanylpropanoate

ethenyl 2-sulfanylpropanoate (PubChem CID 174881982) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is ethenyl 2-sulfanylpropanoate.

Molecular Properties

Compound Nameethenyl 2-sulfanylpropanoate
PubChem CID174881982
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Nameethenyl 2-sulfanylpropanoate
SMILESC=COC(=O)C(C)S
InChIInChI=1S/C5H8O2S/c1-3-7-5(6)4(2)8/h3-4,8H,1H2,2H3
InChIKeyLJUYPZWXTCKYOW-UHFFFAOYSA-N
XLogP0.99
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of ethenyl 2-sulfanylpropanoate?
The IUPAC name of ethenyl 2-sulfanylpropanoate (CID 174881982) is ethenyl 2-sulfanylpropanoate.
What is the SMILES notation for ethenyl 2-sulfanylpropanoate?
The canonical SMILES for ethenyl 2-sulfanylpropanoate is C=COC(=O)C(C)S.
What is the InChIKey of ethenyl 2-sulfanylpropanoate?
The InChIKey is LJUYPZWXTCKYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-3-7-5(6)4(2)8/h3-4,8H,1H2,2H3.
What are the key properties of ethenyl 2-sulfanylpropanoate?
ethenyl 2-sulfanylpropanoate has a molecular weight of 132.18 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-sulfanylpropanoate is sourced from PubChem (CID 174881982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).