ethyl 2-(butylsulfanylmethyl)-3-oxobutanoate

C11H20O3S — CID 138376840

IUPACethyl 2-(butylsulfanylmethyl)-3-oxobutanoate
SMILESCCCCSCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H20O3S/c1-4-6-7-15-8-10(9(3)12)11(13)14-5-2/h10H,4-8H2,1-3H3
InChIKeyRJTCNSDSGCTLLM-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.29
Rot. Bonds8

About ethyl 2-(butylsulfanylmethyl)-3-oxobutanoate

ethyl 2-(butylsulfanylmethyl)-3-oxobutanoate (PubChem CID 138376840) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is ethyl 2-(butylsulfanylmethyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(butylsulfanylmethyl)-3-oxobutanoate
PubChem CID138376840
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Nameethyl 2-(butylsulfanylmethyl)-3-oxobutanoate
SMILESCCCCSCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H20O3S/c1-4-6-7-15-8-10(9(3)12)11(13)14-5-2/h10H,4-8H2,1-3H3
InChIKeyRJTCNSDSGCTLLM-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.29
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
3-(Methylthio)propyl isovalerate
CID 3019958
Ethyl 2,4-dioxothiolane-3-carboxylate
CID 12583970
Ethyl 4-(ethylsulfanyl)-3-oxobutanoate
CID 54370992
ethyl (2S)-2-methyl-4-methylsulfanylbutanoate
CID 89467331
3-Acetyl-4-ethyl-6-methyl-5,6-dihydro-2H-1,4lambda(4)-oxathiin-2-one
CID 434306
Propan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate
CID 87341202
Propan-2-yl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate
CID 87341398

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butylsulfanylmethyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(butylsulfanylmethyl)-3-oxobutanoate (CID 138376840) is ethyl 2-(butylsulfanylmethyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(butylsulfanylmethyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(butylsulfanylmethyl)-3-oxobutanoate is CCCCSCC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(butylsulfanylmethyl)-3-oxobutanoate?
The InChIKey is RJTCNSDSGCTLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-4-6-7-15-8-10(9(3)12)11(13)14-5-2/h10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(butylsulfanylmethyl)-3-oxobutanoate?
ethyl 2-(butylsulfanylmethyl)-3-oxobutanoate has a molecular weight of 232.34 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butylsulfanylmethyl)-3-oxobutanoate is sourced from PubChem (CID 138376840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).