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

C10H13FO3S — CID 88684150

IUPAC3-[(E)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCSC(=O)/C(F)=C\C1C(C(=O)O)C1(C)C
InChIInChI=1S/C10H13FO3S/c1-10(2)5(7(10)8(12)13)4-6(11)9(14)15-3/h4-5,7H,1-3H3,(H,12,13)/b6-4+
InChIKeyHDHPEMRBZBMCPL-GQCTYLIASA-N
MW232.28 g/mol
LogP2.09
Rot. Bonds3

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

3-[(E)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 88684150) has the molecular formula C10H13FO3S and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[(E)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID88684150
Molecular FormulaC10H13FO3S
Molecular Weight232.28 g/mol
Exact Mass232.06
IUPAC Name3-[(E)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCSC(=O)/C(F)=C\C1C(C(=O)O)C1(C)C
InChIInChI=1S/C10H13FO3S/c1-10(2)5(7(10)8(12)13)4-6(11)9(14)15-3/h4-5,7H,1-3H3,(H,12,13)/b6-4+
InChIKeyHDHPEMRBZBMCPL-GQCTYLIASA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.09
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)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 88684150) is 3-[(E)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CSC(=O)/C(F)=C\C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(E)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is HDHPEMRBZBMCPL-GQCTYLIASA-N. The full InChI is InChI=1S/C10H13FO3S/c1-10(2)5(7(10)8(12)13)4-6(11)9(14)15-3/h4-5,7H,1-3H3,(H,12,13)/b6-4+.
What are the key properties of 3-[(E)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-fluoro-3-methylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 88684150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).