butyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate

C11H20O4S — CID 19922580

IUPACbutyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
SMILESCCCCOC(=O)C(O)C(C)C(=O)SCC
InChIInChI=1S/C11H20O4S/c1-4-6-7-15-10(13)9(12)8(3)11(14)16-5-2/h8-9,12H,4-7H2,1-3H3
InChIKeyDFIILRLNGVNJQW-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.61
Rot. Bonds7

About butyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate

butyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate (PubChem CID 19922580) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is butyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
PubChem CID19922580
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namebutyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
SMILESCCCCOC(=O)C(O)C(C)C(=O)SCC
InChIInChI=1S/C11H20O4S/c1-4-6-7-15-10(13)9(12)8(3)11(14)16-5-2/h8-9,12H,4-7H2,1-3H3
InChIKeyDFIILRLNGVNJQW-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.61
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

Ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 134918367
methyl (2S,3S)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 10890270
methyl (2R,3S)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 10922899
methyl (2S)-4-tert-butylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate
CID 11009890
ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate
CID 11414719
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 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 85304142
methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate
CID 100958215
methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958217
methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958218

Frequently Asked Questions

What is the IUPAC name of butyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
The IUPAC name of butyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate (CID 19922580) is butyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate.
What is the SMILES notation for butyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
The canonical SMILES for butyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate is CCCCOC(=O)C(O)C(C)C(=O)SCC.
What is the InChIKey of butyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
The InChIKey is DFIILRLNGVNJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-4-6-7-15-10(13)9(12)8(3)11(14)16-5-2/h8-9,12H,4-7H2,1-3H3.
What are the key properties of butyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
butyl 4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate has a molecular weight of 248.34 g/mol, XLogP of 1.61, 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-3-methyl-4-oxobutanoate is sourced from PubChem (CID 19922580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).