S-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate

C11H12FNO2S — CID 86239886

IUPACS-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate
SMILESCC(=O)Nc1cc(SC(C)=O)c(C)cc1F
InChIInChI=1S/C11H12FNO2S/c1-6-4-9(12)10(13-7(2)14)5-11(6)16-8(3)15/h4-5H,1-3H3,(H,13,14)
InChIKeyLAVKZJSUUXJBLQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.73
Rot. Bonds2

About S-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate

S-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate (PubChem CID 86239886) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is S-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate.

Molecular Properties

Compound NameS-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate
PubChem CID86239886
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC NameS-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate
SMILESCC(=O)Nc1cc(SC(C)=O)c(C)cc1F
InChIInChI=1S/C11H12FNO2S/c1-6-4-9(12)10(13-7(2)14)5-11(6)16-8(3)15/h4-5H,1-3H3,(H,13,14)
InChIKeyLAVKZJSUUXJBLQ-UHFFFAOYSA-N
XLogP2.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
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-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate?
The IUPAC name of S-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate (CID 86239886) is S-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate.
What is the SMILES notation for S-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate?
The canonical SMILES for S-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate is CC(=O)Nc1cc(SC(C)=O)c(C)cc1F.
What is the InChIKey of S-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate?
The InChIKey is LAVKZJSUUXJBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-6-4-9(12)10(13-7(2)14)5-11(6)16-8(3)15/h4-5H,1-3H3,(H,13,14).
What are the key properties of S-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate?
S-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate has a molecular weight of 241.29 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-acetamido-4-fluoro-2-methylphenyl) ethanethioate is sourced from PubChem (CID 86239886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).