ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate

C11H20O4S — CID 12026222

IUPACethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
SMILESCCOC(=O)[C@H](O)[C@@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C11H20O4S/c1-6-15-9(13)8(12)7(2)10(14)16-11(3,4)5/h7-8,12H,6H2,1-5H3/t7-,8-/m1/s1
InChIKeyQOVFJIWJEBLOLJ-HTQZYQBOSA-N
MW248.34 g/mol
LogP1.60
Rot. Bonds4

About ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate

ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate (PubChem CID 12026222) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
PubChem CID12026222
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Nameethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
SMILESCCOC(=O)[C@H](O)[C@@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C11H20O4S/c1-6-15-9(13)8(12)7(2)10(14)16-11(3,4)5/h7-8,12H,6H2,1-5H3/t7-,8-/m1/s1
InChIKeyQOVFJIWJEBLOLJ-HTQZYQBOSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
Methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 85304142
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
ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate
CID 101214568
3-Methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate
CID 18454336

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
The IUPAC name of ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate (CID 12026222) is ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate.
What is the SMILES notation for ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
The canonical SMILES for ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate is CCOC(=O)[C@H](O)[C@@H](C)C(=O)SC(C)(C)C.
What is the InChIKey of ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
The InChIKey is QOVFJIWJEBLOLJ-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H20O4S/c1-6-15-9(13)8(12)7(2)10(14)16-11(3,4)5/h7-8,12H,6H2,1-5H3/t7-,8-/m1/s1.
What are the key properties of ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate has a molecular weight of 248.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate is sourced from PubChem (CID 12026222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).