methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate

C19H31ClO3SSi — CID 11246657

About methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate

methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate (PubChem CID 11246657) has the molecular formula C19H31ClO3SSi and a molecular weight of 403.06 g/mol. Its IUPAC name is methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate.

Molecular Properties

• Compound Name: methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate
• PubChem CID: 11246657
• Molecular Formula: C19H31ClO3SSi
• Molecular Weight: 403.06 g/mol
• Exact Mass: 402.15
• IUPAC Name: methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate
• SMILES: CCSC[C@H](C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1
• InChI: InChI=1S/C19H31ClO3SSi/c1-8-24-13-16(18(21)22-5)17(14-9-11-15(20)12-10-14)23-25(6,7)19(2,3)4/h9-12,16-17H,8,13H2,1-7H3/t16-,17+/m0/s1
• InChIKey: IIUQFJGBRJDVGU-DLBZAZTESA-N
• XLogP: 5.95
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.06
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate?

The IUPAC name of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate (CID 11246657) is methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate.

What is the SMILES notation for methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate?

The canonical SMILES for methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate is CCSC[C@H](C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1.

What is the InChIKey of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate?

The InChIKey is IIUQFJGBRJDVGU-DLBZAZTESA-N. The full InChI is InChI=1S/C19H31ClO3SSi/c1-8-24-13-16(18(21)22-5)17(14-9-11-15(20)12-10-14)23-25(6,7)19(2,3)4/h9-12,16-17H,8,13H2,1-7H3/t16-,17+/m0/s1.

What are the key properties of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate?

methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate has a molecular weight of 403.06 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-(ethylsulfanylmethyl)propanoate is sourced from PubChem (CID 11246657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).