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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Related Compounds

CID 20246522
CID 20246522
CID 56637304
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CID 88342117
CID 88342117
CID 88474214
CID 88474214
CID 88684150
CID 88684150
CID 88684390
CID 88684390
CID 88684654
CID 88684654
CID 88684841
CID 88684841
CID 173413946
CID 173413946
CID 173414142
CID 173414142
CID 13106145
CID 13106145
CID 18596288
CID 18596288

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).