methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate

C8H14O4S — CID 100958215

IUPACmethyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate
SMILESCCSC(=O)C[C@](C)(O)C(=O)OC
InChIInChI=1S/C8H14O4S/c1-4-13-6(9)5-8(2,11)7(10)12-3/h11H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyLOXLTSBJKSGHSE-QMMMGPOBSA-N
MW206.26 g/mol
LogP0.58
Rot. Bonds4

About methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate

methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate (PubChem CID 100958215) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate
PubChem CID100958215
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Namemethyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate
SMILESCCSC(=O)C[C@](C)(O)C(=O)OC
InChIInChI=1S/C8H14O4S/c1-4-13-6(9)5-8(2,11)7(10)12-3/h11H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyLOXLTSBJKSGHSE-QMMMGPOBSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-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

Related Compounds

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
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,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
methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate
CID 102427237
methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
CID 134931365
methyl (2R,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate
CID 134931700

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate?
The IUPAC name of methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate (CID 100958215) is methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate is CCSC(=O)C[C@](C)(O)C(=O)OC.
What is the InChIKey of methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate?
The InChIKey is LOXLTSBJKSGHSE-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14O4S/c1-4-13-6(9)5-8(2,11)7(10)12-3/h11H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate?
methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate has a molecular weight of 206.26 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate is sourced from PubChem (CID 100958215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).