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

C10H11FOS — CID 23577239

IUPACS-[2-(4-fluorophenyl)ethyl] ethanethioate
SMILESCC(=O)SCCc1ccc(F)cc1
InChIInChI=1S/C10H11FOS/c1-8(12)13-7-6-9-2-4-10(11)5-3-9/h2-5H,6-7H2,1H3
InChIKeyRNORHZTZTKRDFU-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.65
Rot. Bonds3

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

S-[2-(4-fluorophenyl)ethyl] ethanethioate (PubChem CID 23577239) has the molecular formula C10H11FOS and a molecular weight of 198.26 g/mol. Its IUPAC name is S-[2-(4-fluorophenyl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(4-fluorophenyl)ethyl] ethanethioate
PubChem CID23577239
Molecular FormulaC10H11FOS
Molecular Weight198.26 g/mol
Exact Mass198.05
IUPAC NameS-[2-(4-fluorophenyl)ethyl] ethanethioate
SMILESCC(=O)SCCc1ccc(F)cc1
InChIInChI=1S/C10H11FOS/c1-8(12)13-7-6-9-2-4-10(11)5-3-9/h2-5H,6-7H2,1H3
InChIKeyRNORHZTZTKRDFU-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)ethyl] ethanethioate?
The IUPAC name of S-[2-(4-fluorophenyl)ethyl] ethanethioate (CID 23577239) is S-[2-(4-fluorophenyl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(4-fluorophenyl)ethyl] ethanethioate?
The canonical SMILES for S-[2-(4-fluorophenyl)ethyl] ethanethioate is CC(=O)SCCc1ccc(F)cc1.
What is the InChIKey of S-[2-(4-fluorophenyl)ethyl] ethanethioate?
The InChIKey is RNORHZTZTKRDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FOS/c1-8(12)13-7-6-9-2-4-10(11)5-3-9/h2-5H,6-7H2,1H3.
What are the key properties of S-[2-(4-fluorophenyl)ethyl] ethanethioate?
S-[2-(4-fluorophenyl)ethyl] ethanethioate has a molecular weight of 198.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-fluorophenyl)ethyl] ethanethioate is sourced from PubChem (CID 23577239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).