3-oxobutanoic acid;sulfurous acid

C4H8O6S — CID 88749298

IUPAC3-oxobutanoic acid;sulfurous acid
SMILESCC(=O)CC(=O)O.O=S(O)O
InChIInChI=1S/C4H6O3.H2O3S/c1-3(5)2-4(6)7;1-4(2)3/h2H2,1H3,(H,6,7);(H2,1,2,3)
InChIKeyPWTKMURTWDVLCE-UHFFFAOYSA-N
MW184.17 g/mol
LogP-0.27
Rot. Bonds2

About 3-oxobutanoic acid;sulfurous acid

3-oxobutanoic acid;sulfurous acid (PubChem CID 88749298) has the molecular formula C4H8O6S and a molecular weight of 184.17 g/mol. Its IUPAC name is 3-oxobutanoic acid;sulfurous acid.

Molecular Properties

Compound Name3-oxobutanoic acid;sulfurous acid
PubChem CID88749298
Molecular FormulaC4H8O6S
Molecular Weight184.17 g/mol
Exact Mass184.00
IUPAC Name3-oxobutanoic acid;sulfurous acid
SMILESCC(=O)CC(=O)O.O=S(O)O
InChIInChI=1S/C4H6O3.H2O3S/c1-3(5)2-4(6)7;1-4(2)3/h2H2,1H3,(H,6,7);(H2,1,2,3)
InChIKeyPWTKMURTWDVLCE-UHFFFAOYSA-N
XLogP-0.27
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 3-oxobutanoic acid;sulfurous acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxobutanoic acid
CID 96
nickel;3-oxobutanoic acid
CID 54611990
ethene;3-oxobutanoic acid
CID 160700842
3-oxobutanoic acid;propane;zirconium
CID 175002834
dihydroxy(dioxo)chromium;3-oxobutanoic acid
CID 87498102
chloroethane;3-oxobutanoic acid
CID 174461948
iron;2-methylpropane;3-oxobutanoic acid
CID 161333798
calcium;3-oxobutanoic acid;carbonate
CID 175960465
ethenol;3-oxobutanoic acid
CID 87303365
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)
CID 160605037
butan-2-one;sulfurous acid
CID 19882018

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoic acid;sulfurous acid?
The IUPAC name of 3-oxobutanoic acid;sulfurous acid (CID 88749298) is 3-oxobutanoic acid;sulfurous acid.
What is the SMILES notation for 3-oxobutanoic acid;sulfurous acid?
The canonical SMILES for 3-oxobutanoic acid;sulfurous acid is CC(=O)CC(=O)O.O=S(O)O.
What is the InChIKey of 3-oxobutanoic acid;sulfurous acid?
The InChIKey is PWTKMURTWDVLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.H2O3S/c1-3(5)2-4(6)7;1-4(2)3/h2H2,1H3,(H,6,7);(H2,1,2,3).
What are the key properties of 3-oxobutanoic acid;sulfurous acid?
3-oxobutanoic acid;sulfurous acid has a molecular weight of 184.17 g/mol, XLogP of -0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoic acid;sulfurous acid is sourced from PubChem (CID 88749298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).