carbonothioic O,S-acid;ethenyl acetate

C5H8O4S — CID 174552286

IUPACcarbonothioic O,S-acid;ethenyl acetate
SMILESC=COC(C)=O.O=C(O)S
InChIInChI=1S/C4H6O2.CH2O2S/c1-3-6-4(2)5;2-1(3)4/h3H,1H2,2H3;4H,(H,2,3)
InChIKeyMIFLESKGTNMXHG-UHFFFAOYSA-N
MW164.18 g/mol
LogP1.29
Rot. Bonds1

About carbonothioic O,S-acid;ethenyl acetate

carbonothioic O,S-acid;ethenyl acetate (PubChem CID 174552286) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is carbonothioic O,S-acid;ethenyl acetate.

Molecular Properties

Compound Namecarbonothioic O,S-acid;ethenyl acetate
PubChem CID174552286
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Namecarbonothioic O,S-acid;ethenyl acetate
SMILESC=COC(C)=O.O=C(O)S
InChIInChI=1S/C4H6O2.CH2O2S/c1-3-6-4(2)5;2-1(3)4/h3H,1H2,2H3;4H,(H,2,3)
InChIKeyMIFLESKGTNMXHG-UHFFFAOYSA-N
XLogP1.29
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonothioic O,S-acid;ethenyl acetate?
The IUPAC name of carbonothioic O,S-acid;ethenyl acetate (CID 174552286) is carbonothioic O,S-acid;ethenyl acetate.
What is the SMILES notation for carbonothioic O,S-acid;ethenyl acetate?
The canonical SMILES for carbonothioic O,S-acid;ethenyl acetate is C=COC(C)=O.O=C(O)S.
What is the InChIKey of carbonothioic O,S-acid;ethenyl acetate?
The InChIKey is MIFLESKGTNMXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.CH2O2S/c1-3-6-4(2)5;2-1(3)4/h3H,1H2,2H3;4H,(H,2,3).
What are the key properties of carbonothioic O,S-acid;ethenyl acetate?
carbonothioic O,S-acid;ethenyl acetate has a molecular weight of 164.18 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonothioic O,S-acid;ethenyl acetate is sourced from PubChem (CID 174552286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).