ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate

C9H14O4S — CID 118119216

IUPACethyl 2-acetyl-5-hydroxythiolane-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CCC(O)S1
InChIInChI=1S/C9H14O4S/c1-3-13-8(12)9(6(2)10)5-4-7(11)14-9/h7,11H,3-5H2,1-2H3
InChIKeyPDTXPGCEENILQJ-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.72
Rot. Bonds3

About ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate

ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate (PubChem CID 118119216) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-hydroxythiolane-2-carboxylate
PubChem CID118119216
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Nameethyl 2-acetyl-5-hydroxythiolane-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CCC(O)S1
InChIInChI=1S/C9H14O4S/c1-3-13-8(12)9(6(2)10)5-4-7(11)14-9/h7,11H,3-5H2,1-2H3
InChIKeyPDTXPGCEENILQJ-UHFFFAOYSA-N
XLogP0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate?
The IUPAC name of ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate (CID 118119216) is ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate?
The canonical SMILES for ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate is CCOC(=O)C1(C(C)=O)CCC(O)S1.
What is the InChIKey of ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate?
The InChIKey is PDTXPGCEENILQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-3-13-8(12)9(6(2)10)5-4-7(11)14-9/h7,11H,3-5H2,1-2H3.
What are the key properties of ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate?
ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate has a molecular weight of 218.27 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate is sourced from PubChem (CID 118119216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).