methyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate

C9H16O3S — CID 65127616

IUPACmethyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate
SMILESCCSCC(=O)C(CC)C(=O)OC
InChIInChI=1S/C9H16O3S/c1-4-7(9(11)12-3)8(10)6-13-5-2/h7H,4-6H2,1-3H3
InChIKeySZIRTWOFEIPUNG-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.51
Rot. Bonds6

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

methyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate (PubChem CID 65127616) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is methyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate
PubChem CID65127616
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Namemethyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate
SMILESCCSCC(=O)C(CC)C(=O)OC
InChIInChI=1S/C9H16O3S/c1-4-7(9(11)12-3)8(10)6-13-5-2/h7H,4-6H2,1-3H3
InChIKeySZIRTWOFEIPUNG-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.51
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-ethylsulfanyl-3-oxobutanoate?
The IUPAC name of methyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate (CID 65127616) is methyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate.
What is the SMILES notation for methyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate?
The canonical SMILES for methyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate is CCSCC(=O)C(CC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate?
The InChIKey is SZIRTWOFEIPUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-4-7(9(11)12-3)8(10)6-13-5-2/h7H,4-6H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate?
methyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate has a molecular weight of 204.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-ethylsulfanyl-3-oxobutanoate is sourced from PubChem (CID 65127616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).