S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate

C11H10ClFO2S — CID 169457138

IUPACS-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(F)cc(Cl)c1O
InChIInChI=1S/C11H10ClFO2S/c1-7(14)16-4-2-3-8-5-9(13)6-10(12)11(8)15/h2-3,5-6,15H,4H2,1H3
InChIKeyCARPAFLKUFDCBV-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.48
Rot. Bonds3

About S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate

S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169457138) has the molecular formula C11H10ClFO2S and a molecular weight of 260.72 g/mol. Its IUPAC name is S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169457138
Molecular FormulaC11H10ClFO2S
Molecular Weight260.72 g/mol
Exact Mass260.01
IUPAC NameS-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(F)cc(Cl)c1O
InChIInChI=1S/C11H10ClFO2S/c1-7(14)16-4-2-3-8-5-9(13)6-10(12)11(8)15/h2-3,5-6,15H,4H2,1H3
InChIKeyCARPAFLKUFDCBV-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.48
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-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate (CID 169457138) is S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(F)cc(Cl)c1O.
What is the InChIKey of S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is CARPAFLKUFDCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO2S/c1-7(14)16-4-2-3-8-5-9(13)6-10(12)11(8)15/h2-3,5-6,15H,4H2,1H3.
What are the key properties of S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 260.72 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).