O-ethyl ethanethioate;O-ethyl prop-2-enethioate

C9H16O2S2 — CID 88619314

IUPACO-ethyl ethanethioate;O-ethyl prop-2-enethioate
SMILESC=CC(=S)OCC.CCOC(C)=S
InChIInChI=1S/C5H8OS.C4H8OS/c1-3-5(7)6-4-2;1-3-5-4(2)6/h3H,1,4H2,2H3;3H2,1-2H3
InChIKeyIDFOOFYJTALURN-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.91
Rot. Bonds3

About O-ethyl ethanethioate;O-ethyl prop-2-enethioate

O-ethyl ethanethioate;O-ethyl prop-2-enethioate (PubChem CID 88619314) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is O-ethyl ethanethioate;O-ethyl prop-2-enethioate.

Molecular Properties

Compound NameO-ethyl ethanethioate;O-ethyl prop-2-enethioate
PubChem CID88619314
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC NameO-ethyl ethanethioate;O-ethyl prop-2-enethioate
SMILESC=CC(=S)OCC.CCOC(C)=S
InChIInChI=1S/C5H8OS.C4H8OS/c1-3-5(7)6-4-2;1-3-5-4(2)6/h3H,1,4H2,2H3;3H2,1-2H3
InChIKeyIDFOOFYJTALURN-UHFFFAOYSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl ethanethioate;O-ethyl prop-2-enethioate?
The IUPAC name of O-ethyl ethanethioate;O-ethyl prop-2-enethioate (CID 88619314) is O-ethyl ethanethioate;O-ethyl prop-2-enethioate.
What is the SMILES notation for O-ethyl ethanethioate;O-ethyl prop-2-enethioate?
The canonical SMILES for O-ethyl ethanethioate;O-ethyl prop-2-enethioate is C=CC(=S)OCC.CCOC(C)=S.
What is the InChIKey of O-ethyl ethanethioate;O-ethyl prop-2-enethioate?
The InChIKey is IDFOOFYJTALURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS.C4H8OS/c1-3-5(7)6-4-2;1-3-5-4(2)6/h3H,1,4H2,2H3;3H2,1-2H3.
What are the key properties of O-ethyl ethanethioate;O-ethyl prop-2-enethioate?
O-ethyl ethanethioate;O-ethyl prop-2-enethioate has a molecular weight of 220.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl ethanethioate;O-ethyl prop-2-enethioate is sourced from PubChem (CID 88619314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).