3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid

C5H8O4S — CID 16725725

IUPAC3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid
SMILESCSCC(O)C(=O)C(=O)O
InChIInChI=1S/C5H8O4S/c1-10-2-3(6)4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)
InChIKeyZGJCDJBHRLDPAK-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.64
Rot. Bonds4

About 3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid

3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid (PubChem CID 16725725) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is 3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid
PubChem CID16725725
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid
SMILESCSCC(O)C(=O)C(=O)O
InChIInChI=1S/C5H8O4S/c1-10-2-3(6)4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)
InChIKeyZGJCDJBHRLDPAK-UHFFFAOYSA-N
XLogP-0.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid?
The IUPAC name of 3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid (CID 16725725) is 3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid.
What is the SMILES notation for 3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid?
The canonical SMILES for 3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid is CSCC(O)C(=O)C(=O)O.
What is the InChIKey of 3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid?
The InChIKey is ZGJCDJBHRLDPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c1-10-2-3(6)4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9).
What are the key properties of 3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid?
3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid has a molecular weight of 164.18 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methylsulfanyl-2-oxobutanoic acid is sourced from PubChem (CID 16725725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).