methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate

C11H20O4S — CID 134995771

IUPACmethyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate
SMILESCCSC(=O)[C@@H](C)[C@](O)(C(=O)OC)C(C)C
InChIInChI=1S/C11H20O4S/c1-6-16-9(12)8(4)11(14,7(2)3)10(13)15-5/h7-8,14H,6H2,1-5H3/t8-,11+/m1/s1
InChIKeyFSFDCQSZZUAMBG-KCJUWKMLSA-N
MW248.34 g/mol
LogP1.46
Rot. Bonds5

About methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate

methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate (PubChem CID 134995771) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate
PubChem CID134995771
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namemethyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate
SMILESCCSC(=O)[C@@H](C)[C@](O)(C(=O)OC)C(C)C
InChIInChI=1S/C11H20O4S/c1-6-16-9(12)8(4)11(14,7(2)3)10(13)15-5/h7-8,14H,6H2,1-5H3/t8-,11+/m1/s1
InChIKeyFSFDCQSZZUAMBG-KCJUWKMLSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate with MolForge

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Related Compounds

(S)-methyl 2-(1-(tert-butylthiocarbonyl)cyclopropyl)-2-hydroxypropanoate
CID 24747141
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
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)-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 (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate?
The IUPAC name of methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate (CID 134995771) is methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate is CCSC(=O)[C@@H](C)[C@](O)(C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate?
The InChIKey is FSFDCQSZZUAMBG-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H20O4S/c1-6-16-9(12)8(4)11(14,7(2)3)10(13)15-5/h7-8,14H,6H2,1-5H3/t8-,11+/m1/s1.
What are the key properties of methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate?
methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate has a molecular weight of 248.34 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 134995771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).