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

C10H18O4S — CID 19922588

IUPACmethyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
SMILESCOC(=O)C(O)C(C)C(=O)SC(C)(C)C
InChIInChI=1S/C10H18O4S/c1-6(7(11)8(12)14-5)9(13)15-10(2,3)4/h6-7,11H,1-5H3
InChIKeyJQGNIYXOZBOFJE-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.21
Rot. Bonds3

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

methyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate (PubChem CID 19922588) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
PubChem CID19922588
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Namemethyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
SMILESCOC(=O)C(O)C(C)C(=O)SC(C)(C)C
InChIInChI=1S/C10H18O4S/c1-6(7(11)8(12)14-5)9(13)15-10(2,3)4/h6-7,11H,1-5H3
InChIKeyJQGNIYXOZBOFJE-UHFFFAOYSA-N
XLogP1.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate (CID 19922588) is methyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate is COC(=O)C(O)C(C)C(=O)SC(C)(C)C.
What is the InChIKey of methyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
The InChIKey is JQGNIYXOZBOFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-6(7(11)8(12)14-5)9(13)15-10(2,3)4/h6-7,11H,1-5H3.
What are the key properties of methyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
methyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate has a molecular weight of 234.32 g/mol, XLogP of 1.21, 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-3-methyl-4-oxobutanoate is sourced from PubChem (CID 19922588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).