[3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate

C13H15FO2S — CID 54027306

IUPAC[3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate
SMILESCC(=O)OCC=C(F)SCCc1ccccc1
InChIInChI=1S/C13H15FO2S/c1-11(15)16-9-7-13(14)17-10-8-12-5-3-2-4-6-12/h2-7H,8-10H2,1H3
InChIKeyLDCLOUKKRRKLMU-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.34
Rot. Bonds6

About [3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate

[3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate (PubChem CID 54027306) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is [3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate
PubChem CID54027306
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name[3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate
SMILESCC(=O)OCC=C(F)SCCc1ccccc1
InChIInChI=1S/C13H15FO2S/c1-11(15)16-9-7-13(14)17-10-8-12-5-3-2-4-6-12/h2-7H,8-10H2,1H3
InChIKeyLDCLOUKKRRKLMU-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate?
The IUPAC name of [3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate (CID 54027306) is [3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate.
What is the SMILES notation for [3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate?
The canonical SMILES for [3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate is CC(=O)OCC=C(F)SCCc1ccccc1.
What is the InChIKey of [3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate?
The InChIKey is LDCLOUKKRRKLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c1-11(15)16-9-7-13(14)17-10-8-12-5-3-2-4-6-12/h2-7H,8-10H2,1H3.
What are the key properties of [3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate?
[3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate has a molecular weight of 254.33 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate is sourced from PubChem (CID 54027306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).