ethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate

C10H15FO3S — CID 102391622

IUPACethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate
SMILESCCOC(=O)C1(C)SC(F)C(C)(C)C1=O
InChIInChI=1S/C10H15FO3S/c1-5-14-8(13)10(4)6(12)9(2,3)7(11)15-10/h7H,5H2,1-4H3
InChIKeyFDRGKJMWHBRKKP-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.95
Rot. Bonds2

About ethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate

ethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate (PubChem CID 102391622) has the molecular formula C10H15FO3S and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate
PubChem CID102391622
Molecular FormulaC10H15FO3S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Nameethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate
SMILESCCOC(=O)C1(C)SC(F)C(C)(C)C1=O
InChIInChI=1S/C10H15FO3S/c1-5-14-8(13)10(4)6(12)9(2,3)7(11)15-10/h7H,5H2,1-4H3
InChIKeyFDRGKJMWHBRKKP-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate (CID 102391622) is ethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate is CCOC(=O)C1(C)SC(F)C(C)(C)C1=O.
What is the InChIKey of ethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate?
The InChIKey is FDRGKJMWHBRKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO3S/c1-5-14-8(13)10(4)6(12)9(2,3)7(11)15-10/h7H,5H2,1-4H3.
What are the key properties of ethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate?
ethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2,4,4-trimethyl-3-oxothiolane-2-carboxylate is sourced from PubChem (CID 102391622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).