ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate

C11H18O4S — CID 106469686

IUPACethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CCSC)COCCC1=O
InChIInChI=1S/C11H18O4S/c1-3-15-10(13)11(5-7-16-2)8-14-6-4-9(11)12/h3-8H2,1-2H3
InChIKeyOKZPIAGTRJXPQP-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.28
Rot. Bonds5

About ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate

ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate (PubChem CID 106469686) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate
PubChem CID106469686
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Nameethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CCSC)COCCC1=O
InChIInChI=1S/C11H18O4S/c1-3-15-10(13)11(5-7-16-2)8-14-6-4-9(11)12/h3-8H2,1-2H3
InChIKeyOKZPIAGTRJXPQP-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Oxo-tetrahydro-thiopyran-2,2-dicarboxylic acid diethyl ester
CID 14792538
[2-Methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate
CID 134894627
[2,2-Bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate
CID 134894709
Ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate
CID 106469688
4-Oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid
CID 106469934
2,3,5,6-Tetrahydro-3-carbomethoxy-3-(2-methoxy)ethylthiopyran-4-one
CID 21276494
Hexyl 4-oxo-2-sulfanyloxane-3-carboxylate
CID 145843051
diethyl 2,6-dimethyl-4-oxotetrahydro-2H-thiopyran-3,5-dicarboxylate
CID 4337865
1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate
CID 11759842
Diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate
CID 14743002
diethyl (2S,3R,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92140734
diethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92260244

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate (CID 106469686) is ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate is CCOC(=O)C1(CCSC)COCCC1=O.
What is the InChIKey of ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate?
The InChIKey is OKZPIAGTRJXPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-3-15-10(13)11(5-7-16-2)8-14-6-4-9(11)12/h3-8H2,1-2H3.
What are the key properties of ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate?
ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate has a molecular weight of 246.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).