S-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate

C24H28O4SSi — CID 44550195

IUPACS-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate
SMILESCC(=O)SC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C24H28O4SSi/c1-18(25)29-17-22(21-15-16-23(26)27-21)28-30(24(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16,21-22H,17H2,1-4H3/t21-,22+/m0/s1
InChIKeyAQEAIKFSYLRXDF-FCHUYYIVSA-N
MW440.64 g/mol
LogP3.69
Rot. Bonds7

About S-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate

S-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate (PubChem CID 44550195) has the molecular formula C24H28O4SSi and a molecular weight of 440.64 g/mol. Its IUPAC name is S-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate
PubChem CID44550195
Molecular FormulaC24H28O4SSi
Molecular Weight440.64 g/mol
Exact Mass440.15
IUPAC NameS-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate
SMILESCC(=O)SC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C24H28O4SSi/c1-18(25)29-17-22(21-15-16-23(26)27-21)28-30(24(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16,21-22H,17H2,1-4H3/t21-,22+/m0/s1
InChIKeyAQEAIKFSYLRXDF-FCHUYYIVSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate?
The IUPAC name of S-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate (CID 44550195) is S-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate.
What is the SMILES notation for S-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate?
The canonical SMILES for S-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate is CC(=O)SC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1C=CC(=O)O1.
What is the InChIKey of S-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate?
The InChIKey is AQEAIKFSYLRXDF-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H28O4SSi/c1-18(25)29-17-22(21-15-16-23(26)27-21)28-30(24(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16,21-22H,17H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of S-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate?
S-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate has a molecular weight of 440.64 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S)-5-oxo-2H-furan-2-yl]ethyl] ethanethioate is sourced from PubChem (CID 44550195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).