butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate

C10H18O4S — CID 19922598

IUPACbutyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate
SMILESCCCCOC(=O)C(O)CC(=O)SCC
InChIInChI=1S/C10H18O4S/c1-3-5-6-14-10(13)8(11)7-9(12)15-4-2/h8,11H,3-7H2,1-2H3
InChIKeyFABRMOARISYIJB-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.36
Rot. Bonds7

About butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate

butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate (PubChem CID 19922598) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate
PubChem CID19922598
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Namebutyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate
SMILESCCCCOC(=O)C(O)CC(=O)SCC
InChIInChI=1S/C10H18O4S/c1-3-5-6-14-10(13)8(11)7-9(12)15-4-2/h8,11H,3-7H2,1-2H3
InChIKeyFABRMOARISYIJB-UHFFFAOYSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Propan-2-yl 2-hydroxy-4-(methylsulfanyl)butanoate
CID 10130325
Ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 134918367
Methyl 4-butylsulfanyl-2-hydroxybutanoate
CID 154647598
ethyl (2R)-4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 12026221
ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
CID 12026222
methyl (2R)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate
CID 15626368
methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate
CID 100958215
(2S,3S)-2-(carboxymethylsulfanyl)-3-hydroxybutanedioic acid
CID 24860312
(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid
CID 46225862
2-Methylpropyl 2-hydroxy-4-methylsulfanylbutanoate
CID 9794279
Butanoic acid, 2-hydroxy-4-(methylthio)-, 1,1-dimethylethyl ester
CID 10013226
Butanoic acid, 2-hydroxy-4-(methylthio)-, pentyl ester
CID 10036420

Frequently Asked Questions

What is the IUPAC name of butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate?
The IUPAC name of butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate (CID 19922598) is butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate?
The canonical SMILES for butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate is CCCCOC(=O)C(O)CC(=O)SCC.
What is the InChIKey of butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate?
The InChIKey is FABRMOARISYIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-3-5-6-14-10(13)8(11)7-9(12)15-4-2/h8,11H,3-7H2,1-2H3.
What are the key properties of butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate?
butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate has a molecular weight of 234.32 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 19922598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).