ethyl 3-methylsulfanyl-2-oxopropanoate

C6H10O3S — CID 58843673

IUPACethyl 3-methylsulfanyl-2-oxopropanoate
SMILESCCOC(=O)C(=O)CSC
InChIInChI=1S/C6H10O3S/c1-3-9-6(8)5(7)4-10-2/h3-4H2,1-2H3
InChIKeyLECQKTHTNIPZED-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.48
Rot. Bonds4

About ethyl 3-methylsulfanyl-2-oxopropanoate

ethyl 3-methylsulfanyl-2-oxopropanoate (PubChem CID 58843673) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is ethyl 3-methylsulfanyl-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-methylsulfanyl-2-oxopropanoate
PubChem CID58843673
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Nameethyl 3-methylsulfanyl-2-oxopropanoate
SMILESCCOC(=O)C(=O)CSC
InChIInChI=1S/C6H10O3S/c1-3-9-6(8)5(7)4-10-2/h3-4H2,1-2H3
InChIKeyLECQKTHTNIPZED-UHFFFAOYSA-N
XLogP0.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.48
H-Bond Donors ≤ 50
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 ethyl 3-methylsulfanyl-2-oxopropanoate?
The IUPAC name of ethyl 3-methylsulfanyl-2-oxopropanoate (CID 58843673) is ethyl 3-methylsulfanyl-2-oxopropanoate.
What is the SMILES notation for ethyl 3-methylsulfanyl-2-oxopropanoate?
The canonical SMILES for ethyl 3-methylsulfanyl-2-oxopropanoate is CCOC(=O)C(=O)CSC.
What is the InChIKey of ethyl 3-methylsulfanyl-2-oxopropanoate?
The InChIKey is LECQKTHTNIPZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-3-9-6(8)5(7)4-10-2/h3-4H2,1-2H3.
What are the key properties of ethyl 3-methylsulfanyl-2-oxopropanoate?
ethyl 3-methylsulfanyl-2-oxopropanoate has a molecular weight of 162.21 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfanyl-2-oxopropanoate is sourced from PubChem (CID 58843673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).