methyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate

C11H20O4S — CID 100958232

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

About methyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate

methyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate (PubChem CID 100958232) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is methyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate
PubChem CID100958232
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namemethyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate
SMILESCCSC(=O)[C@@H](C(C)C)[C@@](C)(O)C(=O)OC
InChIInChI=1S/C11H20O4S/c1-6-16-9(12)8(7(2)3)11(4,14)10(13)15-5/h7-8,14H,6H2,1-5H3/t8-,11-/m1/s1
InChIKeyWRRAFKSFKFRMGY-LDYMZIIASA-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'}

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Related Compounds

methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate
CID 100958228
methyl 3-hydroxy-3-methyl-2-propan-2-ylpentanoate
CID 62395625
methyl 2-ethylsulfanylcarbonyloxy-2-methylpropanoate
CID 166094811
2-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-4-methylpentanoic acid
CID 21472782
(2S)-2,3-dihydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 175112445
dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate
CID 59873550
dimethyl 2,3-dihydroxy-2-methylbutanedioate
CID 22946220
ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate
CID 66038601
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate
CID 102319727
methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate
CID 135057161
dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate
CID 11390086

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate?
The IUPAC name of methyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate (CID 100958232) is methyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate.
What is the SMILES notation for methyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate?
The canonical SMILES for methyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate is CCSC(=O)[C@@H](C(C)C)[C@@](C)(O)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate?
The InChIKey is WRRAFKSFKFRMGY-LDYMZIIASA-N. The full InChI is InChI=1S/C11H20O4S/c1-6-16-9(12)8(7(2)3)11(4,14)10(13)15-5/h7-8,14H,6H2,1-5H3/t8-,11-/m1/s1.
What are the key properties of methyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate?
methyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate 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 (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate is sourced from PubChem (CID 100958232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).