ethyl 2-methylsulfinyl-3-oxobutanoate

C7H12O4S — CID 58440428

IUPACethyl 2-methylsulfinyl-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)S(C)=O
InChIInChI=1S/C7H12O4S/c1-4-11-7(9)6(5(2)8)12(3)10/h6H,4H2,1-3H3
InChIKeyWWRVWWWMSXAWIJ-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.11
Rot. Bonds4

About ethyl 2-methylsulfinyl-3-oxobutanoate

ethyl 2-methylsulfinyl-3-oxobutanoate (PubChem CID 58440428) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is ethyl 2-methylsulfinyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-methylsulfinyl-3-oxobutanoate
PubChem CID58440428
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Nameethyl 2-methylsulfinyl-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)S(C)=O
InChIInChI=1S/C7H12O4S/c1-4-11-7(9)6(5(2)8)12(3)10/h6H,4H2,1-3H3
InChIKeyWWRVWWWMSXAWIJ-UHFFFAOYSA-N
XLogP-0.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfinyl-3-oxobutanoate?
The IUPAC name of ethyl 2-methylsulfinyl-3-oxobutanoate (CID 58440428) is ethyl 2-methylsulfinyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-methylsulfinyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-methylsulfinyl-3-oxobutanoate is CCOC(=O)C(C(C)=O)S(C)=O.
What is the InChIKey of ethyl 2-methylsulfinyl-3-oxobutanoate?
The InChIKey is WWRVWWWMSXAWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-4-11-7(9)6(5(2)8)12(3)10/h6H,4H2,1-3H3.
What are the key properties of ethyl 2-methylsulfinyl-3-oxobutanoate?
ethyl 2-methylsulfinyl-3-oxobutanoate has a molecular weight of 192.24 g/mol, XLogP of -0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfinyl-3-oxobutanoate is sourced from PubChem (CID 58440428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).