methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate

C9H16O4S — CID 100958218

IUPACmethyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
SMILESCCSC(=O)[C@@H](C)[C@](C)(O)C(=O)OC
InChIInChI=1S/C9H16O4S/c1-5-14-7(10)6(2)9(3,12)8(11)13-4/h6,12H,5H2,1-4H3/t6-,9+/m1/s1
InChIKeyIJEUCRCCFJMQAE-MUWHJKNJSA-N
MW220.29 g/mol
LogP0.83
Rot. Bonds4

About methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate

methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate (PubChem CID 100958218) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
PubChem CID100958218
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Namemethyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
SMILESCCSC(=O)[C@@H](C)[C@](C)(O)C(=O)OC
InChIInChI=1S/C9H16O4S/c1-5-14-7(10)6(2)9(3,12)8(11)13-4/h6,12H,5H2,1-4H3/t6-,9+/m1/s1
InChIKeyIJEUCRCCFJMQAE-MUWHJKNJSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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 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,3R)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958219
methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate
CID 100958224
methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate
CID 102427237

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate?
The IUPAC name of methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate (CID 100958218) is methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate?
The canonical SMILES for methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate is CCSC(=O)[C@@H](C)[C@](C)(O)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate?
The InChIKey is IJEUCRCCFJMQAE-MUWHJKNJSA-N. The full InChI is InChI=1S/C9H16O4S/c1-5-14-7(10)6(2)9(3,12)8(11)13-4/h6,12H,5H2,1-4H3/t6-,9+/m1/s1.
What are the key properties of methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate?
methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate has a molecular weight of 220.29 g/mol, XLogP of 0.83, 4 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-2,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 100958218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).