methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate

C11H21FO4S — CID 101056687

IUPACmethyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)[C@](F)([C@@H](O)C(C)C)S(=O)C(C)(C)C
InChIInChI=1S/C11H21FO4S/c1-7(2)8(13)11(12,9(14)16-6)17(15)10(3,4)5/h7-8,13H,1-6H3/t8-,11-,17?/m0/s1
InChIKeyAWUOKEUXNNENHL-VNYAIOOWSA-N
MW268.35 g/mol
LogP1.39
Rot. Bonds4

About methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate

methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate (PubChem CID 101056687) has the molecular formula C11H21FO4S and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate
PubChem CID101056687
Molecular FormulaC11H21FO4S
Molecular Weight268.35 g/mol
Exact Mass268.11
IUPAC Namemethyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)[C@](F)([C@@H](O)C(C)C)S(=O)C(C)(C)C
InChIInChI=1S/C11H21FO4S/c1-7(2)8(13)11(12,9(14)16-6)17(15)10(3,4)5/h7-8,13H,1-6H3/t8-,11-,17?/m0/s1
InChIKeyAWUOKEUXNNENHL-VNYAIOOWSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673942
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673943
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate
CID 101056688
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate
CID 101056689
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 101056690
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate
CID 101056693
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate
CID 101056694
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 102533426
Methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate
CID 116505030

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate (CID 101056687) is methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate is COC(=O)[C@](F)([C@@H](O)C(C)C)S(=O)C(C)(C)C.
What is the InChIKey of methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate?
The InChIKey is AWUOKEUXNNENHL-VNYAIOOWSA-N. The full InChI is InChI=1S/C11H21FO4S/c1-7(2)8(13)11(12,9(14)16-6)17(15)10(3,4)5/h7-8,13H,1-6H3/t8-,11-,17?/m0/s1.
What are the key properties of methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate?
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate has a molecular weight of 268.35 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 101056687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).