ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate

C19H32O3SSi — CID 139795157

IUPACethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
SMILESCCOC(=O)C(CSc1ccccc1)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O3SSi/c1-8-21-18(20)17(14-23-16-12-10-9-11-13-16)15(2)22-24(6,7)19(3,4)5/h9-13,15,17H,8,14H2,1-7H3
InChIKeyQDPXJLNPDJCITJ-UHFFFAOYSA-N
MW368.62 g/mol
LogP5.37
Rot. Bonds8

About ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate

ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate (PubChem CID 139795157) has the molecular formula C19H32O3SSi and a molecular weight of 368.62 g/mol. Its IUPAC name is ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
PubChem CID139795157
Molecular FormulaC19H32O3SSi
Molecular Weight368.62 g/mol
Exact Mass368.18
IUPAC Nameethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
SMILESCCOC(=O)C(CSc1ccccc1)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O3SSi/c1-8-21-18(20)17(14-23-16-12-10-9-11-13-16)15(2)22-24(6,7)19(3,4)5/h9-13,15,17H,8,14H2,1-7H3
InChIKeyQDPXJLNPDJCITJ-UHFFFAOYSA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.62
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate?
The IUPAC name of ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate (CID 139795157) is ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate.
What is the SMILES notation for ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate?
The canonical SMILES for ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate is CCOC(=O)C(CSc1ccccc1)C(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate?
The InChIKey is QDPXJLNPDJCITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3SSi/c1-8-21-18(20)17(14-23-16-12-10-9-11-13-16)15(2)22-24(6,7)19(3,4)5/h9-13,15,17H,8,14H2,1-7H3.
What are the key properties of ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate?
ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate has a molecular weight of 368.62 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate is sourced from PubChem (CID 139795157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).