ethenyl 2-methoxyperoxysulfanylpropanoate

C6H10O5S — CID 20767322

IUPACethenyl 2-methoxyperoxysulfanylpropanoate
SMILESC=COC(=O)C(C)SOOOC
InChIInChI=1S/C6H10O5S/c1-4-9-6(7)5(2)12-11-10-8-3/h4-5H,1H2,2-3H3
InChIKeyKEDAYUYENXKMCP-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.22
Rot. Bonds6

About ethenyl 2-methoxyperoxysulfanylpropanoate

ethenyl 2-methoxyperoxysulfanylpropanoate (PubChem CID 20767322) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is ethenyl 2-methoxyperoxysulfanylpropanoate.

Molecular Properties

Compound Nameethenyl 2-methoxyperoxysulfanylpropanoate
PubChem CID20767322
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Nameethenyl 2-methoxyperoxysulfanylpropanoate
SMILESC=COC(=O)C(C)SOOOC
InChIInChI=1S/C6H10O5S/c1-4-9-6(7)5(2)12-11-10-8-3/h4-5H,1H2,2-3H3
InChIKeyKEDAYUYENXKMCP-UHFFFAOYSA-N
XLogP1.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethenyl 3-sulfanylpropanoate
CID 139945468
Sodium;ethenesulfonate;ethenyl propanoate
CID 158909317
Ethenyl 2-sulfanylpropanoate
CID 174881982
Acetic acid;ethenyl 3-sulfanylpropanoate
CID 174979230
Potassium;ethenesulfonate;ethenyl propanoate
CID 175009551

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-methoxyperoxysulfanylpropanoate?
The IUPAC name of ethenyl 2-methoxyperoxysulfanylpropanoate (CID 20767322) is ethenyl 2-methoxyperoxysulfanylpropanoate.
What is the SMILES notation for ethenyl 2-methoxyperoxysulfanylpropanoate?
The canonical SMILES for ethenyl 2-methoxyperoxysulfanylpropanoate is C=COC(=O)C(C)SOOOC.
What is the InChIKey of ethenyl 2-methoxyperoxysulfanylpropanoate?
The InChIKey is KEDAYUYENXKMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-4-9-6(7)5(2)12-11-10-8-3/h4-5H,1H2,2-3H3.
What are the key properties of ethenyl 2-methoxyperoxysulfanylpropanoate?
ethenyl 2-methoxyperoxysulfanylpropanoate has a molecular weight of 194.21 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-methoxyperoxysulfanylpropanoate is sourced from PubChem (CID 20767322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).