3-phenylsulfanyl-4-trimethylsilylbutan-2-one

C13H20OSSi — CID 71391859

IUPAC3-phenylsulfanyl-4-trimethylsilylbutan-2-one
SMILESCC(=O)C(C[Si](C)(C)C)Sc1ccccc1
InChIInChI=1S/C13H20OSSi/c1-11(14)13(10-16(2,3)4)15-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3
InChIKeyYBPAUOAAEQBSOF-UHFFFAOYSA-N
MW252.46 g/mol
LogP4.07
Rot. Bonds5

About 3-phenylsulfanyl-4-trimethylsilylbutan-2-one

3-phenylsulfanyl-4-trimethylsilylbutan-2-one (PubChem CID 71391859) has the molecular formula C13H20OSSi and a molecular weight of 252.46 g/mol. Its IUPAC name is 3-phenylsulfanyl-4-trimethylsilylbutan-2-one.

Molecular Properties

Compound Name3-phenylsulfanyl-4-trimethylsilylbutan-2-one
PubChem CID71391859
Molecular FormulaC13H20OSSi
Molecular Weight252.46 g/mol
Exact Mass252.10
IUPAC Name3-phenylsulfanyl-4-trimethylsilylbutan-2-one
SMILESCC(=O)C(C[Si](C)(C)C)Sc1ccccc1
InChIInChI=1S/C13H20OSSi/c1-11(14)13(10-16(2,3)4)15-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3
InChIKeyYBPAUOAAEQBSOF-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-phenylsulfanyl-4-trimethylsilylbutan-2-one?
The IUPAC name of 3-phenylsulfanyl-4-trimethylsilylbutan-2-one (CID 71391859) is 3-phenylsulfanyl-4-trimethylsilylbutan-2-one.
What is the SMILES notation for 3-phenylsulfanyl-4-trimethylsilylbutan-2-one?
The canonical SMILES for 3-phenylsulfanyl-4-trimethylsilylbutan-2-one is CC(=O)C(C[Si](C)(C)C)Sc1ccccc1.
What is the InChIKey of 3-phenylsulfanyl-4-trimethylsilylbutan-2-one?
The InChIKey is YBPAUOAAEQBSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OSSi/c1-11(14)13(10-16(2,3)4)15-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3.
What are the key properties of 3-phenylsulfanyl-4-trimethylsilylbutan-2-one?
3-phenylsulfanyl-4-trimethylsilylbutan-2-one has a molecular weight of 252.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-4-trimethylsilylbutan-2-one is sourced from PubChem (CID 71391859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).