4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid

C9H14O5S — CID 150156631

IUPAC4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid
SMILESCC(S)=COCCOC(=O)CCC(=O)O
InChIInChI=1S/C9H14O5S/c1-7(15)6-13-4-5-14-9(12)3-2-8(10)11/h6,15H,2-5H2,1H3,(H,10,11)
InChIKeyFGJGGXKTQWDCBZ-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.20
Rot. Bonds7

About 4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid

4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid (PubChem CID 150156631) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is 4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid
PubChem CID150156631
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid
SMILESCC(S)=COCCOC(=O)CCC(=O)O
InChIInChI=1S/C9H14O5S/c1-7(15)6-13-4-5-14-9(12)3-2-8(10)11/h6,15H,2-5H2,1H3,(H,10,11)
InChIKeyFGJGGXKTQWDCBZ-UHFFFAOYSA-N
XLogP1.20
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2-methylprop-1-enoxy)ethoxy]-5-oxopentanoic acid
CID 150693955
4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate
CID 160907308
4-(2-bromoethoxy)-4-oxobutanoic acid
CID 3289614
4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid
CID 88908690
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid
CID 89178356
4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid
CID 87506668
4-oxo-4-[2-(2,2,3,3-tetramethylbutanoyloxy)ethoxy]butanoic acid
CID 146297894
4-(2-methylprop-1-enoxy)-4-oxobutanoic acid
CID 22402790
4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid
CID 59383186
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 21421399

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid (CID 150156631) is 4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid is CC(S)=COCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid?
The InChIKey is FGJGGXKTQWDCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c1-7(15)6-13-4-5-14-9(12)3-2-8(10)11/h6,15H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid?
4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid has a molecular weight of 234.27 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid is sourced from PubChem (CID 150156631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).