ethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate

C12H22O3S — CID 138376865

IUPACethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate
SMILESCCCCCSCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H22O3S/c1-4-6-7-8-16-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3
InChIKeyXOEJCKXCDDOERE-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.68
Rot. Bonds9

About ethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate

ethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate (PubChem CID 138376865) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is ethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate
PubChem CID138376865
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Nameethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate
SMILESCCCCCSCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H22O3S/c1-4-6-7-8-16-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3
InChIKeyXOEJCKXCDDOERE-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester
CID 98424
Ethyl 4-oxothiolane-3-carboxylate
CID 310629
Butanoic acid, 3-oxo-, thiodi-2,1-ethanediyl ester
CID 120032
Diethyl 2-(2-methylsulfanylethyl)propanedioate
CID 249288
Diethyl 2,2'-sulfanediylbis(3-oxobutanoate)
CID 230857
Ethyl 2,4-dioxothiolane-3-carboxylate
CID 12583970
Ethyl 4-(ethylsulfanyl)-3-oxobutanoate
CID 54370992
Propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87339694
Propan-2-yl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
CID 87340012
Butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
CID 87340019
2-Methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
CID 87340251
Propan-2-yl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87340475

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate?
The IUPAC name of ethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate (CID 138376865) is ethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate is CCCCCSCC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate?
The InChIKey is XOEJCKXCDDOERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-6-7-8-16-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3.
What are the key properties of ethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate?
ethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate has a molecular weight of 246.37 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(pentylsulfanylmethyl)butanoate is sourced from PubChem (CID 138376865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).