4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid

C6H10O5S — CID 159743635

IUPAC4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid
SMILESCCOOC(=O)C(S)CC(=O)O
InChIInChI=1S/C6H10O5S/c1-2-10-11-6(9)4(12)3-5(7)8/h4,12H,2-3H2,1H3,(H,7,8)
InChIKeyNWTFCWUSGLXRIR-UHFFFAOYSA-N
MW194.21 g/mol
LogP0.25
Rot. Bonds5

About 4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid

4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid (PubChem CID 159743635) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid
PubChem CID159743635
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid
SMILESCCOOC(=O)C(S)CC(=O)O
InChIInChI=1S/C6H10O5S/c1-2-10-11-6(9)4(12)3-5(7)8/h4,12H,2-3H2,1H3,(H,7,8)
InChIKeyNWTFCWUSGLXRIR-UHFFFAOYSA-N
XLogP0.25
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sulfane;(2S)-2-sulfanylbutanedioic acid
CID 161122620
CID 170842918
CID 170842918
ethyl 2-ethylperoxycarbonylpentanoate
CID 174863667
3-ethoxycarbonylpent-4-enoic acid
CID 174635447
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
3-chloro-4-ethoxy-4-oxobutanoic acid
CID 23366083
sodium;gold;hydride;2-sulfanylbutanedioic acid
CID 174506233
CID 131878873
CID 131878873
4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid
CID 173453073
3-amino-4,5-diethyl-6-methylheptanoic acid
CID 11321870
bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591

Frequently Asked Questions

What is the IUPAC name of 4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid?
The IUPAC name of 4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid (CID 159743635) is 4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid.
What is the SMILES notation for 4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid?
The canonical SMILES for 4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid is CCOOC(=O)C(S)CC(=O)O.
What is the InChIKey of 4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid?
The InChIKey is NWTFCWUSGLXRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-2-10-11-6(9)4(12)3-5(7)8/h4,12H,2-3H2,1H3,(H,7,8).
What are the key properties of 4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid?
4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid has a molecular weight of 194.21 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid is sourced from PubChem (CID 159743635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).