phenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate

C16H26O3SSi — CID 54408146

IUPACphenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCC(CC(=O)OSc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26O3SSi/c1-13(19-21(5,6)16(2,3)4)12-15(17)18-20-14-10-8-7-9-11-14/h7-11,13H,12H2,1-6H3
InChIKeyVSFDFXVTODBZBR-UHFFFAOYSA-N
MW326.53 g/mol
LogP5.04
Rot. Bonds6

About phenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate

phenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate (PubChem CID 54408146) has the molecular formula C16H26O3SSi and a molecular weight of 326.53 g/mol. Its IUPAC name is phenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate.

Molecular Properties

Compound Namephenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate
PubChem CID54408146
Molecular FormulaC16H26O3SSi
Molecular Weight326.53 g/mol
Exact Mass326.14
IUPAC Namephenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCC(CC(=O)OSc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26O3SSi/c1-13(19-21(5,6)16(2,3)4)12-15(17)18-20-14-10-8-7-9-11-14/h7-11,13H,12H2,1-6H3
InChIKeyVSFDFXVTODBZBR-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The IUPAC name of phenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate (CID 54408146) is phenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate.
What is the SMILES notation for phenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The canonical SMILES for phenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate is CC(CC(=O)OSc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of phenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The InChIKey is VSFDFXVTODBZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3SSi/c1-13(19-21(5,6)16(2,3)4)12-15(17)18-20-14-10-8-7-9-11-14/h7-11,13H,12H2,1-6H3.
What are the key properties of phenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate?
phenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate has a molecular weight of 326.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate is sourced from PubChem (CID 54408146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).