3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C12H17FO3S — CID 56637304

IUPAC3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)SC(=O)C(F)=CC1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H17FO3S/c1-6(2)17-11(16)8(13)5-7-9(10(14)15)12(7,3)4/h5-7,9H,1-4H3,(H,14,15)
InChIKeyGSLSXURQVJHRLS-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.86
Rot. Bonds4

About 3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 56637304) has the molecular formula C12H17FO3S and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID56637304
Molecular FormulaC12H17FO3S
Molecular Weight260.33 g/mol
Exact Mass260.09
IUPAC Name3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)SC(=O)C(F)=CC1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H17FO3S/c1-6(2)17-11(16)8(13)5-7-9(10(14)15)12(7,3)4/h5-7,9H,1-4H3,(H,14,15)
InChIKeyGSLSXURQVJHRLS-UHFFFAOYSA-N
XLogP2.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 56637304) is 3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)SC(=O)C(F)=CC1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GSLSXURQVJHRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO3S/c1-6(2)17-11(16)8(13)5-7-9(10(14)15)12(7,3)4/h5-7,9H,1-4H3,(H,14,15).
What are the key properties of 3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 260.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-oxo-3-propan-2-ylsulfanylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 56637304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).