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

C11H16O3S — CID 56630825

IUPAC3-(3-ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCSC(=O)C=CC1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H16O3S/c1-4-15-8(12)6-5-7-9(10(13)14)11(7,2)3/h5-7,9H,4H2,1-3H3,(H,13,14)
InChIKeyYENUEACUXXGTIV-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.18
Rot. Bonds4

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

3-(3-ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 56630825) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 3-(3-ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID56630825
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name3-(3-ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCSC(=O)C=CC1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H16O3S/c1-4-15-8(12)6-5-7-9(10(13)14)11(7,2)3/h5-7,9H,4H2,1-3H3,(H,13,14)
InChIKeyYENUEACUXXGTIV-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.18
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-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(3-ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 56630825) is 3-(3-ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(3-ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(3-ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CCSC(=O)C=CC1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-(3-ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YENUEACUXXGTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-4-15-8(12)6-5-7-9(10(13)14)11(7,2)3/h5-7,9H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-(3-ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(3-ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 228.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 56630825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).