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

C20H26O3SSi — CID 10474568

IUPACmethyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate
SMILESCOC(=O)[C@@H](CS(=O)c1ccccc1)[C@H](C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H26O3SSi/c1-16(25(3,4)18-13-9-6-10-14-18)19(20(21)23-2)15-24(22)17-11-7-5-8-12-17/h5-14,16,19H,15H2,1-4H3/t16-,19-,24?/m0/s1
InChIKeyHSUIMTGZRWDJDP-OZLDRJBTSA-N
MW374.58 g/mol
LogP3.59
Rot. Bonds7

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

methyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate (PubChem CID 10474568) has the molecular formula C20H26O3SSi and a molecular weight of 374.58 g/mol. Its IUPAC name is methyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate
PubChem CID10474568
Molecular FormulaC20H26O3SSi
Molecular Weight374.58 g/mol
Exact Mass374.14
IUPAC Namemethyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate
SMILESCOC(=O)[C@@H](CS(=O)c1ccccc1)[C@H](C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H26O3SSi/c1-16(25(3,4)18-13-9-6-10-14-18)19(20(21)23-2)15-24(22)17-11-7-5-8-12-17/h5-14,16,19H,15H2,1-4H3/t16-,19-,24?/m0/s1
InChIKeyHSUIMTGZRWDJDP-OZLDRJBTSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate?
The IUPAC name of methyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate (CID 10474568) is methyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate.
What is the SMILES notation for methyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate?
The canonical SMILES for methyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate is COC(=O)[C@@H](CS(=O)c1ccccc1)[C@H](C)[Si](C)(C)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate?
The InChIKey is HSUIMTGZRWDJDP-OZLDRJBTSA-N. The full InChI is InChI=1S/C20H26O3SSi/c1-16(25(3,4)18-13-9-6-10-14-18)19(20(21)23-2)15-24(22)17-11-7-5-8-12-17/h5-14,16,19H,15H2,1-4H3/t16-,19-,24?/m0/s1.
What are the key properties of methyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate?
methyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate has a molecular weight of 374.58 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(benzenesulfinylmethyl)-3-[dimethyl(phenyl)silyl]butanoate is sourced from PubChem (CID 10474568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).