ethyl 4-methylsulfanyl-2-oxobutanoate

C7H12O3S — CID 10241320

IUPACethyl 4-methylsulfanyl-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCSC
InChIInChI=1S/C7H12O3S/c1-3-10-7(9)6(8)4-5-11-2/h3-5H2,1-2H3
InChIKeyXAWVVCXKRKVDNN-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.87
Rot. Bonds5

About ethyl 4-methylsulfanyl-2-oxobutanoate

ethyl 4-methylsulfanyl-2-oxobutanoate (PubChem CID 10241320) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-2-oxobutanoate
PubChem CID10241320
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl 4-methylsulfanyl-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCSC
InChIInChI=1S/C7H12O3S/c1-3-10-7(9)6(8)4-5-11-2/h3-5H2,1-2H3
InChIKeyXAWVVCXKRKVDNN-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.87
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 4-methylsulfanyl-2-oxobutanoate?
The IUPAC name of ethyl 4-methylsulfanyl-2-oxobutanoate (CID 10241320) is ethyl 4-methylsulfanyl-2-oxobutanoate.
What is the SMILES notation for ethyl 4-methylsulfanyl-2-oxobutanoate?
The canonical SMILES for ethyl 4-methylsulfanyl-2-oxobutanoate is CCOC(=O)C(=O)CCSC.
What is the InChIKey of ethyl 4-methylsulfanyl-2-oxobutanoate?
The InChIKey is XAWVVCXKRKVDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-10-7(9)6(8)4-5-11-2/h3-5H2,1-2H3.
What are the key properties of ethyl 4-methylsulfanyl-2-oxobutanoate?
ethyl 4-methylsulfanyl-2-oxobutanoate has a molecular weight of 176.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-2-oxobutanoate is sourced from PubChem (CID 10241320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).