methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate

C11H20O4S — CID 85304142

IUPACmethyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)(O)C(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
InChIKeyYYFOGNRJSQIYJM-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.60
Rot. Bonds3

About methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate

methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate (PubChem CID 85304142) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
PubChem CID85304142
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namemethyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)(O)C(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
InChIKeyYYFOGNRJSQIYJM-UHFFFAOYSA-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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Launch Full Analysis

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)-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-4-oxo-2-propan-2-ylbutanoate
CID 15626370
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 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate?
The IUPAC name of methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate (CID 85304142) is methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate?
The canonical SMILES for methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate is COC(=O)C(C)(O)C(C)C(=O)SC(C)(C)C.
What is the InChIKey of methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate?
The InChIKey is YYFOGNRJSQIYJM-UHFFFAOYSA-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.
What are the key properties of methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate?
methyl 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 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 85304142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).