4-methylsulfanyl-2,4-dioxobutanoic acid

C5H6O4S — CID 123205508

IUPAC4-methylsulfanyl-2,4-dioxobutanoic acid
SMILESCSC(=O)CC(=O)C(=O)O
InChIInChI=1S/C5H6O4S/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)
InChIKeyWJAPWERFJYBRAM-UHFFFAOYSA-N
MW162.17 g/mol
LogP-0.08
Rot. Bonds3

About 4-methylsulfanyl-2,4-dioxobutanoic acid

4-methylsulfanyl-2,4-dioxobutanoic acid (PubChem CID 123205508) has the molecular formula C5H6O4S and a molecular weight of 162.17 g/mol. Its IUPAC name is 4-methylsulfanyl-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2,4-dioxobutanoic acid
PubChem CID123205508
Molecular FormulaC5H6O4S
Molecular Weight162.17 g/mol
Exact Mass162.00
IUPAC Name4-methylsulfanyl-2,4-dioxobutanoic acid
SMILESCSC(=O)CC(=O)C(=O)O
InChIInChI=1S/C5H6O4S/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)
InChIKeyWJAPWERFJYBRAM-UHFFFAOYSA-N
XLogP-0.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfanyl-3-oxopropanoic acid
CID 54321051
CID 158744301
CID 158744301
bis(5-methyl-2,4-dioxohexanoic acid);ruthenium
CID 155643554
2,4-dioxopentanoic acid;palladium
CID 87130936
2,4-dioxopentanoic acid;gadolinium
CID 87456221
2,4-dioxopentanoic acid;rhodium
CID 87833287
2,4-dioxopentanoic acid;iridium
CID 87676479
azane;2-oxobutanedioic acid
CID 173216121
bis(2,4-dioxopentanoic acid);nickel;hexahydrate
CID 166064531
acetic acid;alumane;2,4-dioxopentanoic acid
CID 175287698
(2S)-2-aminopropanoic acid;2-oxobutanedioic acid
CID 20745573
acetaldehyde;2-oxobutanedioic acid
CID 87445207

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2,4-dioxobutanoic acid?
The IUPAC name of 4-methylsulfanyl-2,4-dioxobutanoic acid (CID 123205508) is 4-methylsulfanyl-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2,4-dioxobutanoic acid?
The canonical SMILES for 4-methylsulfanyl-2,4-dioxobutanoic acid is CSC(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2,4-dioxobutanoic acid?
The InChIKey is WJAPWERFJYBRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4S/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9).
What are the key properties of 4-methylsulfanyl-2,4-dioxobutanoic acid?
4-methylsulfanyl-2,4-dioxobutanoic acid has a molecular weight of 162.17 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2,4-dioxobutanoic acid is sourced from PubChem (CID 123205508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).