methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate

C15H24O2SSi — CID 11109246

IUPACmethyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate
SMILESCOC(=O)[C@H](C)[C@H](C)Sc1ccccc1[Si](C)(C)C
InChIInChI=1S/C15H24O2SSi/c1-11(15(16)17-3)12(2)18-13-9-7-8-10-14(13)19(4,5)6/h7-12H,1-6H3/t11-,12+/m1/s1
InChIKeyJRJPBFUFEZXGDF-NEPJUHHUSA-N
MW296.51 g/mol
LogP3.52
Rot. Bonds5

About methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate

methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate (PubChem CID 11109246) has the molecular formula C15H24O2SSi and a molecular weight of 296.51 g/mol. Its IUPAC name is methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate
PubChem CID11109246
Molecular FormulaC15H24O2SSi
Molecular Weight296.51 g/mol
Exact Mass296.13
IUPAC Namemethyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate
SMILESCOC(=O)[C@H](C)[C@H](C)Sc1ccccc1[Si](C)(C)C
InChIInChI=1S/C15H24O2SSi/c1-11(15(16)17-3)12(2)18-13-9-7-8-10-14(13)19(4,5)6/h7-12H,1-6H3/t11-,12+/m1/s1
InChIKeyJRJPBFUFEZXGDF-NEPJUHHUSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate
CID 79392425
(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid
CID 67266710
methyl 3-benzylsulfanyl-2-methylbutanoate
CID 15091648
dimethyl 2-[dimethyl(phenyl)silyl]-3-methylbutanedioate
CID 15414955
methyl 2-methyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 79391683
3-(2-hydroxyphenyl)sulfanyl-2-methylbutanehydrazide
CID 79404719
methyl 2-methyl-3-pyridin-2-ylbutanoate
CID 102470935
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate
CID 103287985
3-(2-fluorophenyl)sulfanyl-2-methylbutanehydrazide
CID 79405140
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate?
The IUPAC name of methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate (CID 11109246) is methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate.
What is the SMILES notation for methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate?
The canonical SMILES for methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate is COC(=O)[C@H](C)[C@H](C)Sc1ccccc1[Si](C)(C)C.
What is the InChIKey of methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate?
The InChIKey is JRJPBFUFEZXGDF-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H24O2SSi/c1-11(15(16)17-3)12(2)18-13-9-7-8-10-14(13)19(4,5)6/h7-12H,1-6H3/t11-,12+/m1/s1.
What are the key properties of methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate?
methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate has a molecular weight of 296.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate is sourced from PubChem (CID 11109246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).