S-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate

C11H12FNO2S — CID 87176088

IUPACS-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate
SMILESCC(=O)Sc1cc(NC(=O)CF)ccc1C
InChIInChI=1S/C11H12FNO2S/c1-7-3-4-9(13-11(15)6-12)5-10(7)16-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyXTBNDKNNTPUEFB-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.54
Rot. Bonds3

About S-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate

S-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate (PubChem CID 87176088) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is S-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate.

Molecular Properties

Compound NameS-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate
PubChem CID87176088
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC NameS-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate
SMILESCC(=O)Sc1cc(NC(=O)CF)ccc1C
InChIInChI=1S/C11H12FNO2S/c1-7-3-4-9(13-11(15)6-12)5-10(7)16-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyXTBNDKNNTPUEFB-UHFFFAOYSA-N
XLogP2.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.54
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-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate?
The IUPAC name of S-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate (CID 87176088) is S-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate.
What is the SMILES notation for S-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate?
The canonical SMILES for S-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate is CC(=O)Sc1cc(NC(=O)CF)ccc1C.
What is the InChIKey of S-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate?
The InChIKey is XTBNDKNNTPUEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-7-3-4-9(13-11(15)6-12)5-10(7)16-8(2)14/h3-5H,6H2,1-2H3,(H,13,15).
What are the key properties of S-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate?
S-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate has a molecular weight of 241.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[(2-fluoroacetyl)amino]-2-methylphenyl] ethanethioate is sourced from PubChem (CID 87176088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).