methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate

C20H26O2SSi — CID 10247851

IUPACmethyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate
SMILESCOC(=O)[C@@H](CSc1ccccc1)[C@H](C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H26O2SSi/c1-16(24(3,4)18-13-9-6-10-14-18)19(20(21)22-2)15-23-17-11-7-5-8-12-17/h5-14,16,19H,15H2,1-4H3/t16-,19-/m0/s1
InChIKeyOXLVLBJPKMKAAC-LPHOPBHVSA-N
MW358.58 g/mol
LogP4.57
Rot. Bonds7

About methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate

methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate (PubChem CID 10247851) has the molecular formula C20H26O2SSi and a molecular weight of 358.58 g/mol. Its IUPAC name is methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate
PubChem CID10247851
Molecular FormulaC20H26O2SSi
Molecular Weight358.58 g/mol
Exact Mass358.14
IUPAC Namemethyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate
SMILESCOC(=O)[C@@H](CSc1ccccc1)[C@H](C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H26O2SSi/c1-16(24(3,4)18-13-9-6-10-14-18)19(20(21)22-2)15-23-17-11-7-5-8-12-17/h5-14,16,19H,15H2,1-4H3/t16-,19-/m0/s1
InChIKeyOXLVLBJPKMKAAC-LPHOPBHVSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.58
LogP ≤ 54.57
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 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
Methyl 3,3-bis(phenylsulfanyl)propanoate
CID 10733332
Ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate
CID 12024996
Methyl 4,4-bis(phenylsulfanyl)butanoate
CID 12608731
ethyl (E)-4-phenylsulfanyl-2-prop-2-enylpent-3-enoate
CID 13843909
methyl (Z)-2,4-bis(phenylsulfanyl)-4-trimethylsilylbut-3-enoate
CID 15040705
S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate
CID 16757124
Dimethyl 2-(phenylsulfanylmethyl)succinate
CID 23274909
ethyl (E)-6-(benzenesulfonyl)-4-[[dimethyl(phenyl)silyl]methyl]hex-5-enoate
CID 53304615
methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 102238800
methyl 2-[N-[2,3-dimethylbutan-2-yl(dimethyl)silyl]-S-phenylsulfonimidoyl]acetate
CID 134918602
methyl (1S,2S)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 134980319

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate?
The IUPAC name of methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate (CID 10247851) is methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate.
What is the SMILES notation for methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate?
The canonical SMILES for methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate is COC(=O)[C@@H](CSc1ccccc1)[C@H](C)[Si](C)(C)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate?
The InChIKey is OXLVLBJPKMKAAC-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H26O2SSi/c1-16(24(3,4)18-13-9-6-10-14-18)19(20(21)22-2)15-23-17-11-7-5-8-12-17/h5-14,16,19H,15H2,1-4H3/t16-,19-/m0/s1.
What are the key properties of methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate?
methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate has a molecular weight of 358.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-(phenylsulfanylmethyl)butanoate is sourced from PubChem (CID 10247851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).