4-methylsulfanyl-2-oxobutanoic acid

C5H8O3S — CID 473

IUPAC4-methylsulfanyl-2-oxobutanoic acid
SMILESCSCCC(=O)C(=O)O
InChIInChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
InChIKeySXFSQZDSUWACKX-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.39
Rot. Bonds4

About 4-methylsulfanyl-2-oxobutanoic acid

4-methylsulfanyl-2-oxobutanoic acid (PubChem CID 473) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is 4-methylsulfanyl-2-oxobutanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-oxobutanoic acid
PubChem CID473
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name4-methylsulfanyl-2-oxobutanoic acid
SMILESCSCCC(=O)C(=O)O
InChIInChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
InChIKeySXFSQZDSUWACKX-UHFFFAOYSA-N
XLogP0.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-oxobutanoic acid?
The IUPAC name of 4-methylsulfanyl-2-oxobutanoic acid (CID 473) is 4-methylsulfanyl-2-oxobutanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-oxobutanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-oxobutanoic acid is CSCCC(=O)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-oxobutanoic acid?
The InChIKey is SXFSQZDSUWACKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8).
What are the key properties of 4-methylsulfanyl-2-oxobutanoic acid?
4-methylsulfanyl-2-oxobutanoic acid has a molecular weight of 148.18 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-oxobutanoic acid is sourced from PubChem (CID 473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).