S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate

C10H9FO2S — CID 10584638

IUPACS-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C10H9FO2S/c1-7(12)14-6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChIKeyQRPKQZLFZOWHSJ-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.29
Rot. Bonds3

About S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate

S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate (PubChem CID 10584638) has the molecular formula C10H9FO2S and a molecular weight of 212.25 g/mol. Its IUPAC name is S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
PubChem CID10584638
Molecular FormulaC10H9FO2S
Molecular Weight212.25 g/mol
Exact Mass212.03
IUPAC NameS-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C10H9FO2S/c1-7(12)14-6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChIKeyQRPKQZLFZOWHSJ-UHFFFAOYSA-N
XLogP2.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate (CID 10584638) is S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(F)cc1.
What is the InChIKey of S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate?
The InChIKey is QRPKQZLFZOWHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2S/c1-7(12)14-6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3.
What are the key properties of S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate?
S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate has a molecular weight of 212.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate is sourced from PubChem (CID 10584638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).