ethyl 4-methylsulfinyl-3-oxobutanoate

C7H12O4S — CID 64640162

IUPACethyl 4-methylsulfinyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CS(C)=O
InChIInChI=1S/C7H12O4S/c1-3-11-7(9)4-6(8)5-12(2)10/h3-5H2,1-2H3
InChIKeyBSIWMTSNQYNAFQ-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.11
Rot. Bonds5

About ethyl 4-methylsulfinyl-3-oxobutanoate

ethyl 4-methylsulfinyl-3-oxobutanoate (PubChem CID 64640162) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is ethyl 4-methylsulfinyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-methylsulfinyl-3-oxobutanoate
PubChem CID64640162
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Nameethyl 4-methylsulfinyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CS(C)=O
InChIInChI=1S/C7H12O4S/c1-3-11-7(9)4-6(8)5-12(2)10/h3-5H2,1-2H3
InChIKeyBSIWMTSNQYNAFQ-UHFFFAOYSA-N
XLogP-0.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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 4-methylsulfinyl-3-oxobutanoate?
The IUPAC name of ethyl 4-methylsulfinyl-3-oxobutanoate (CID 64640162) is ethyl 4-methylsulfinyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-methylsulfinyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-methylsulfinyl-3-oxobutanoate is CCOC(=O)CC(=O)CS(C)=O.
What is the InChIKey of ethyl 4-methylsulfinyl-3-oxobutanoate?
The InChIKey is BSIWMTSNQYNAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-3-11-7(9)4-6(8)5-12(2)10/h3-5H2,1-2H3.
What are the key properties of ethyl 4-methylsulfinyl-3-oxobutanoate?
ethyl 4-methylsulfinyl-3-oxobutanoate has a molecular weight of 192.24 g/mol, XLogP of -0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfinyl-3-oxobutanoate is sourced from PubChem (CID 64640162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).