3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C11H15FO3S — CID 173414142

IUPAC3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCSC(=O)C(F)=CC1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H15FO3S/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)
InChIKeyLYCPUGFEBGAUTA-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.48
Rot. Bonds4

About 3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 173414142) has the molecular formula C11H15FO3S and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID173414142
Molecular FormulaC11H15FO3S
Molecular Weight246.30 g/mol
Exact Mass246.07
IUPAC Name3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCSC(=O)C(F)=CC1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H15FO3S/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)
InChIKeyLYCPUGFEBGAUTA-UHFFFAOYSA-N
XLogP2.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.48
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-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 173414142) is 3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CCSC(=O)C(F)=CC1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is LYCPUGFEBGAUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO3S/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 246.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanyl-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 173414142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).