methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate

C11H20O4S — CID 102427237

IUPACmethyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate
SMILESCC[C@](O)(CC(=O)SC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H20O4S/c1-6-11(14,9(13)15-5)7-8(12)16-10(2,3)4/h14H,6-7H2,1-5H3/t11-/m0/s1
InChIKeyGHPSQGZAAUUHEH-NSHDSACASA-N
MW248.34 g/mol
LogP1.75
Rot. Bonds4

About methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate

methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate (PubChem CID 102427237) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate
PubChem CID102427237
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namemethyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate
SMILESCC[C@](O)(CC(=O)SC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H20O4S/c1-6-11(14,9(13)15-5)7-8(12)16-10(2,3)4/h14H,6-7H2,1-5H3/t11-/m0/s1
InChIKeyGHPSQGZAAUUHEH-NSHDSACASA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(S)-methyl 2-(1-(tert-butylthiocarbonyl)cyclopropyl)-2-hydroxypropanoate
CID 24747141
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
methyl (2R)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate
CID 15626368
methyl (2S)-4-ethylsulfanyl-2-hydroxy-4-oxo-2-propan-2-ylbutanoate
CID 15626370
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
methyl (2S,3R)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958219

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate?
The IUPAC name of methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate (CID 102427237) is methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate?
The canonical SMILES for methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate is CC[C@](O)(CC(=O)SC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate?
The InChIKey is GHPSQGZAAUUHEH-NSHDSACASA-N. The full InChI is InChI=1S/C11H20O4S/c1-6-11(14,9(13)15-5)7-8(12)16-10(2,3)4/h14H,6-7H2,1-5H3/t11-/m0/s1.
What are the key properties of methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate?
methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate has a molecular weight of 248.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 102427237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).