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

C11H20O4S — CID 100958217

IUPACmethyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
SMILESCOC(=O)[C@@](C)(O)[C@@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C11H20O4S/c1-7(8(12)16-10(2,3)4)11(5,14)9(13)15-6/h7,14H,1-6H3/t7-,11-/m0/s1
InChIKeyYYFOGNRJSQIYJM-CPCISQLKSA-N
MW248.34 g/mol
LogP1.60
Rot. Bonds3

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

methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate (PubChem CID 100958217) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
PubChem CID100958217
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namemethyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
SMILESCOC(=O)[C@@](C)(O)[C@@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C11H20O4S/c1-7(8(12)16-10(2,3)4)11(5,14)9(13)15-6/h7,14H,1-6H3/t7-,11-/m0/s1
InChIKeyYYFOGNRJSQIYJM-CPCISQLKSA-N
XLogP1.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate?
The IUPAC name of methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate (CID 100958217) is methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate?
The canonical SMILES for methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate is COC(=O)[C@@](C)(O)[C@@H](C)C(=O)SC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate?
The InChIKey is YYFOGNRJSQIYJM-CPCISQLKSA-N. The full InChI is InChI=1S/C11H20O4S/c1-7(8(12)16-10(2,3)4)11(5,14)9(13)15-6/h7,14H,1-6H3/t7-,11-/m0/s1.
What are the key properties of methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate?
methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate has a molecular weight of 248.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 100958217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).