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

C11H11FO2S — CID 169456781

IUPACS-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(O)cc(F)c1
InChIInChI=1S/C11H11FO2S/c1-8(13)15-4-2-3-9-5-10(12)7-11(14)6-9/h2-3,5-7,14H,4H2,1H3
InChIKeyYYCSFHNLVQVGCY-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.82
Rot. Bonds3

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

S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169456781) has the molecular formula C11H11FO2S and a molecular weight of 226.27 g/mol. Its IUPAC name is S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169456781
Molecular FormulaC11H11FO2S
Molecular Weight226.27 g/mol
Exact Mass226.05
IUPAC NameS-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(O)cc(F)c1
InChIInChI=1S/C11H11FO2S/c1-8(13)15-4-2-3-9-5-10(12)7-11(14)6-9/h2-3,5-7,14H,4H2,1H3
InChIKeyYYCSFHNLVQVGCY-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-fluoro-5-hydroxyphenyl)but-3-enoate
CID 170500473
3-fluoro-5-[3-(methylamino)prop-1-enyl]phenol
CID 169473191
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169457138
S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169457133
S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456623
S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169458363
S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170479685
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
CID 169457195
S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457097

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate (CID 169456781) is S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(O)cc(F)c1.
What is the InChIKey of S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is YYCSFHNLVQVGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2S/c1-8(13)15-4-2-3-9-5-10(12)7-11(14)6-9/h2-3,5-7,14H,4H2,1H3.
What are the key properties of S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 226.27 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).