3-oxobutanoic acid;2-sulfanylprop-2-enoic acid

C7H10O5S — CID 160906075

IUPAC3-oxobutanoic acid;2-sulfanylprop-2-enoic acid
SMILESC=C(S)C(=O)O.CC(=O)CC(=O)O
InChIInChI=1S/C4H6O3.C3H4O2S/c1-3(5)2-4(6)7;1-2(6)3(4)5/h2H2,1H3,(H,6,7);6H,1H2,(H,4,5)
InChIKeySQDRFTUAKHKVQV-UHFFFAOYSA-N
MW206.22 g/mol
LogP0.56
Rot. Bonds3

About 3-oxobutanoic acid;2-sulfanylprop-2-enoic acid

3-oxobutanoic acid;2-sulfanylprop-2-enoic acid (PubChem CID 160906075) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is 3-oxobutanoic acid;2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name3-oxobutanoic acid;2-sulfanylprop-2-enoic acid
PubChem CID160906075
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name3-oxobutanoic acid;2-sulfanylprop-2-enoic acid
SMILESC=C(S)C(=O)O.CC(=O)CC(=O)O
InChIInChI=1S/C4H6O3.C3H4O2S/c1-3(5)2-4(6)7;1-2(6)3(4)5/h2H2,1H3,(H,6,7);6H,1H2,(H,4,5)
InChIKeySQDRFTUAKHKVQV-UHFFFAOYSA-N
XLogP0.56
TPSA91.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethene;3-oxobutanoic acid
CID 160700842
3-oxobutanoic acid
CID 96
nickel;3-oxobutanoic acid
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2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid)
CID 88790275
ethenol;3-oxobutanoic acid
CID 87303365
ethene;2-sulfanylprop-2-enoic acid
CID 159094819
3-oxobutanoic acid;propane;zirconium
CID 175002834
3-oxobutanoic acid;sulfurous acid
CID 88749298
dihydroxy(dioxo)chromium;3-oxobutanoic acid
CID 87498102
calcium;3-oxobutanoic acid;carbonate
CID 175960465
chloroethane;3-oxobutanoic acid
CID 174461948
iron;2-methylpropane;3-oxobutanoic acid
CID 161333798

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoic acid;2-sulfanylprop-2-enoic acid?
The IUPAC name of 3-oxobutanoic acid;2-sulfanylprop-2-enoic acid (CID 160906075) is 3-oxobutanoic acid;2-sulfanylprop-2-enoic acid.
What is the SMILES notation for 3-oxobutanoic acid;2-sulfanylprop-2-enoic acid?
The canonical SMILES for 3-oxobutanoic acid;2-sulfanylprop-2-enoic acid is C=C(S)C(=O)O.CC(=O)CC(=O)O.
What is the InChIKey of 3-oxobutanoic acid;2-sulfanylprop-2-enoic acid?
The InChIKey is SQDRFTUAKHKVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C3H4O2S/c1-3(5)2-4(6)7;1-2(6)3(4)5/h2H2,1H3,(H,6,7);6H,1H2,(H,4,5).
What are the key properties of 3-oxobutanoic acid;2-sulfanylprop-2-enoic acid?
3-oxobutanoic acid;2-sulfanylprop-2-enoic acid has a molecular weight of 206.22 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoic acid;2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 160906075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).