3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H19FO3S — CID 88684005

IUPAC3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)SC(=O)/C(F)=C\C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H19FO3S/c1-12(2,3)18-11(17)8(14)6-7-9(10(15)16)13(7,4)5/h6-7,9H,1-5H3,(H,15,16)/b8-6+
InChIKeyWZCKUAUNPMJCGQ-SOFGYWHQSA-N
MW274.36 g/mol
LogP3.25
Rot. Bonds3

About 3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 88684005) has the molecular formula C13H19FO3S and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID88684005
Molecular FormulaC13H19FO3S
Molecular Weight274.36 g/mol
Exact Mass274.10
IUPAC Name3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)SC(=O)/C(F)=C\C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H19FO3S/c1-12(2,3)18-11(17)8(14)6-7-9(10(15)16)13(7,4)5/h6-7,9H,1-5H3,(H,15,16)/b8-6+
InChIKeyWZCKUAUNPMJCGQ-SOFGYWHQSA-N
XLogP3.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.25
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-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 88684005) is 3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)SC(=O)/C(F)=C\C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WZCKUAUNPMJCGQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H19FO3S/c1-12(2,3)18-11(17)8(14)6-7-9(10(15)16)13(7,4)5/h6-7,9H,1-5H3,(H,15,16)/b8-6+.
What are the key properties of 3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 88684005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).