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

C13H13FO2S — CID 169457510

IUPACS-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(F)cc1C(C)=O
InChIInChI=1S/C13H13FO2S/c1-9(15)13-8-12(14)6-5-11(13)4-3-7-17-10(2)16/h3-6,8H,7H2,1-2H3
InChIKeyFXDKVJAPXXSQAO-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.32
Rot. Bonds4

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

S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate (PubChem CID 169457510) has the molecular formula C13H13FO2S and a molecular weight of 252.31 g/mol. Its IUPAC name is S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate
PubChem CID169457510
Molecular FormulaC13H13FO2S
Molecular Weight252.31 g/mol
Exact Mass252.06
IUPAC NameS-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(F)cc1C(C)=O
InChIInChI=1S/C13H13FO2S/c1-9(15)13-8-12(14)6-5-11(13)4-3-7-17-10(2)16/h3-6,8H,7H2,1-2H3
InChIKeyFXDKVJAPXXSQAO-UHFFFAOYSA-N
XLogP3.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457220
S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457191
1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone
CID 170487221
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(2-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457093
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid
CID 169457760
S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169457138
S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
CID 169457195
2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate (CID 169457510) is S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(F)cc1C(C)=O.
What is the InChIKey of S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate?
The InChIKey is FXDKVJAPXXSQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2S/c1-9(15)13-8-12(14)6-5-11(13)4-3-7-17-10(2)16/h3-6,8H,7H2,1-2H3.
What are the key properties of S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate?
S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate has a molecular weight of 252.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).