3-methylsulfanyl-3-oxopropanoic acid

C4H6O3S — CID 54321051

IUPAC3-methylsulfanyl-3-oxopropanoic acid
SMILESCSC(=O)CC(=O)O
InChIInChI=1S/C4H6O3S/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)
InChIKeyXZKDQIBSCXGZDP-UHFFFAOYSA-N
MW134.16 g/mol
LogP0.35
Rot. Bonds2

About 3-methylsulfanyl-3-oxopropanoic acid

3-methylsulfanyl-3-oxopropanoic acid (PubChem CID 54321051) has the molecular formula C4H6O3S and a molecular weight of 134.16 g/mol. Its IUPAC name is 3-methylsulfanyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-methylsulfanyl-3-oxopropanoic acid
PubChem CID54321051
Molecular FormulaC4H6O3S
Molecular Weight134.16 g/mol
Exact Mass134.00
IUPAC Name3-methylsulfanyl-3-oxopropanoic acid
SMILESCSC(=O)CC(=O)O
InChIInChI=1S/C4H6O3S/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)
InChIKeyXZKDQIBSCXGZDP-UHFFFAOYSA-N
XLogP0.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylsulfanyl-3-oxopropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-3-oxopropanoic acid?
The IUPAC name of 3-methylsulfanyl-3-oxopropanoic acid (CID 54321051) is 3-methylsulfanyl-3-oxopropanoic acid.
What is the SMILES notation for 3-methylsulfanyl-3-oxopropanoic acid?
The canonical SMILES for 3-methylsulfanyl-3-oxopropanoic acid is CSC(=O)CC(=O)O.
What is the InChIKey of 3-methylsulfanyl-3-oxopropanoic acid?
The InChIKey is XZKDQIBSCXGZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3S/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6).
What are the key properties of 3-methylsulfanyl-3-oxopropanoic acid?
3-methylsulfanyl-3-oxopropanoic acid has a molecular weight of 134.16 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-3-oxopropanoic acid is sourced from PubChem (CID 54321051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).