S-[(4-fluorophenyl)methyl] ethanethioate

C9H9FOS — CID 21082818

IUPACS-[(4-fluorophenyl)methyl] ethanethioate
SMILESCC(=O)SCc1ccc(F)cc1
InChIInChI=1S/C9H9FOS/c1-7(11)12-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
InChIKeyNJWKZZITGCZYTP-UHFFFAOYSA-N
MW184.23 g/mol
LogP2.61
Rot. Bonds2

About S-[(4-fluorophenyl)methyl] ethanethioate

S-[(4-fluorophenyl)methyl] ethanethioate (PubChem CID 21082818) has the molecular formula C9H9FOS and a molecular weight of 184.23 g/mol. Its IUPAC name is S-[(4-fluorophenyl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(4-fluorophenyl)methyl] ethanethioate
PubChem CID21082818
Molecular FormulaC9H9FOS
Molecular Weight184.23 g/mol
Exact Mass184.04
IUPAC NameS-[(4-fluorophenyl)methyl] ethanethioate
SMILESCC(=O)SCc1ccc(F)cc1
InChIInChI=1S/C9H9FOS/c1-7(11)12-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
InChIKeyNJWKZZITGCZYTP-UHFFFAOYSA-N
XLogP2.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.61
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-[(4-fluorophenyl)methyl] ethanethioate?
The IUPAC name of S-[(4-fluorophenyl)methyl] ethanethioate (CID 21082818) is S-[(4-fluorophenyl)methyl] ethanethioate.
What is the SMILES notation for S-[(4-fluorophenyl)methyl] ethanethioate?
The canonical SMILES for S-[(4-fluorophenyl)methyl] ethanethioate is CC(=O)SCc1ccc(F)cc1.
What is the InChIKey of S-[(4-fluorophenyl)methyl] ethanethioate?
The InChIKey is NJWKZZITGCZYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FOS/c1-7(11)12-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3.
What are the key properties of S-[(4-fluorophenyl)methyl] ethanethioate?
S-[(4-fluorophenyl)methyl] ethanethioate has a molecular weight of 184.23 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-fluorophenyl)methyl] ethanethioate is sourced from PubChem (CID 21082818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).