1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one

C26H30O3SSi — CID 10623454

IUPAC1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one
SMILESCc1ccc([S@@](=O)CC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C26H30O3SSi/c1-21-15-17-23(18-16-21)30(28)20-22(27)19-29-31(26(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18H,19-20H2,1-4H3/t30-/m0/s1
InChIKeyIJCCTYUXMLVLIB-PMERELPUSA-N
MW450.68 g/mol
LogP4.25
Rot. Bonds8

About 1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one

1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one (PubChem CID 10623454) has the molecular formula C26H30O3SSi and a molecular weight of 450.68 g/mol. Its IUPAC name is 1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one.

Molecular Properties

Compound Name1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one
PubChem CID10623454
Molecular FormulaC26H30O3SSi
Molecular Weight450.68 g/mol
Exact Mass450.17
IUPAC Name1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one
SMILESCc1ccc([S@@](=O)CC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C26H30O3SSi/c1-21-15-17-23(18-16-21)30(28)20-22(27)19-29-31(26(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18H,19-20H2,1-4H3/t30-/m0/s1
InChIKeyIJCCTYUXMLVLIB-PMERELPUSA-N
XLogP4.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.68
LogP ≤ 54.25
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 1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one?
The IUPAC name of 1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one (CID 10623454) is 1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one.
What is the SMILES notation for 1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one?
The canonical SMILES for 1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one is Cc1ccc([S@@](=O)CC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of 1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one?
The InChIKey is IJCCTYUXMLVLIB-PMERELPUSA-N. The full InChI is InChI=1S/C26H30O3SSi/c1-21-15-17-23(18-16-21)30(28)20-22(27)19-29-31(26(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18H,19-20H2,1-4H3/t30-/m0/s1.
What are the key properties of 1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one?
1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one has a molecular weight of 450.68 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one is sourced from PubChem (CID 10623454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).