methyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate

C8H14O3S — CID 62693444

IUPACmethyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate
SMILESCCC(C(=O)CSC)C(=O)OC
InChIInChI=1S/C8H14O3S/c1-4-6(8(10)11-2)7(9)5-12-3/h6H,4-5H2,1-3H3
InChIKeyAUUCCEGBSRVOFW-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.12
Rot. Bonds5

About methyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate

methyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate (PubChem CID 62693444) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is methyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate
PubChem CID62693444
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namemethyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate
SMILESCCC(C(=O)CSC)C(=O)OC
InChIInChI=1S/C8H14O3S/c1-4-6(8(10)11-2)7(9)5-12-3/h6H,4-5H2,1-3H3
InChIKeyAUUCCEGBSRVOFW-UHFFFAOYSA-N
XLogP1.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.12
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 methyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate?
The IUPAC name of methyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate (CID 62693444) is methyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate.
What is the SMILES notation for methyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate?
The canonical SMILES for methyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate is CCC(C(=O)CSC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate?
The InChIKey is AUUCCEGBSRVOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-4-6(8(10)11-2)7(9)5-12-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate?
methyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate has a molecular weight of 190.26 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methylsulfanyl-3-oxobutanoate is sourced from PubChem (CID 62693444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).