S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate

C11H12FNOS — CID 169456877

IUPACS-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(N)cc1F
InChIInChI=1S/C11H12FNOS/c1-8(14)15-6-2-3-9-4-5-10(13)7-11(9)12/h2-5,7H,6,13H2,1H3
InChIKeyJMTGGNGQJHGWPT-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.70
Rot. Bonds3

About S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate

S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate (PubChem CID 169456877) has the molecular formula C11H12FNOS and a molecular weight of 225.29 g/mol. Its IUPAC name is S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
PubChem CID169456877
Molecular FormulaC11H12FNOS
Molecular Weight225.29 g/mol
Exact Mass225.06
IUPAC NameS-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(N)cc1F
InChIInChI=1S/C11H12FNOS/c1-8(14)15-6-2-3-9-4-5-10(13)7-11(9)12/h2-5,7H,6,13H2,1H3
InChIKeyJMTGGNGQJHGWPT-UHFFFAOYSA-N
XLogP2.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate (CID 169456877) is S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(N)cc1F.
What is the InChIKey of S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate?
The InChIKey is JMTGGNGQJHGWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNOS/c1-8(14)15-6-2-3-9-4-5-10(13)7-11(9)12/h2-5,7H,6,13H2,1H3.
What are the key properties of S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate?
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate has a molecular weight of 225.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).