2-phenylsulfanyl-1-trimethylsilylhexan-1-one

C15H24OSSi — CID 11277484

IUPAC2-phenylsulfanyl-1-trimethylsilylhexan-1-one
SMILESCCCCC(Sc1ccccc1)C(=O)[Si](C)(C)C
InChIInChI=1S/C15H24OSSi/c1-5-6-12-14(15(16)18(2,3)4)17-13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3
InChIKeyPPJJBZDJNNZRSL-UHFFFAOYSA-N
MW280.51 g/mol
LogP4.78
Rot. Bonds7

About 2-phenylsulfanyl-1-trimethylsilylhexan-1-one

2-phenylsulfanyl-1-trimethylsilylhexan-1-one (PubChem CID 11277484) has the molecular formula C15H24OSSi and a molecular weight of 280.51 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-trimethylsilylhexan-1-one.

Molecular Properties

Compound Name2-phenylsulfanyl-1-trimethylsilylhexan-1-one
PubChem CID11277484
Molecular FormulaC15H24OSSi
Molecular Weight280.51 g/mol
Exact Mass280.13
IUPAC Name2-phenylsulfanyl-1-trimethylsilylhexan-1-one
SMILESCCCCC(Sc1ccccc1)C(=O)[Si](C)(C)C
InChIInChI=1S/C15H24OSSi/c1-5-6-12-14(15(16)18(2,3)4)17-13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3
InChIKeyPPJJBZDJNNZRSL-UHFFFAOYSA-N
XLogP4.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.51
LogP ≤ 54.78
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 2-phenylsulfanyl-1-trimethylsilylhexan-1-one?
The IUPAC name of 2-phenylsulfanyl-1-trimethylsilylhexan-1-one (CID 11277484) is 2-phenylsulfanyl-1-trimethylsilylhexan-1-one.
What is the SMILES notation for 2-phenylsulfanyl-1-trimethylsilylhexan-1-one?
The canonical SMILES for 2-phenylsulfanyl-1-trimethylsilylhexan-1-one is CCCCC(Sc1ccccc1)C(=O)[Si](C)(C)C.
What is the InChIKey of 2-phenylsulfanyl-1-trimethylsilylhexan-1-one?
The InChIKey is PPJJBZDJNNZRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OSSi/c1-5-6-12-14(15(16)18(2,3)4)17-13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3.
What are the key properties of 2-phenylsulfanyl-1-trimethylsilylhexan-1-one?
2-phenylsulfanyl-1-trimethylsilylhexan-1-one has a molecular weight of 280.51 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-trimethylsilylhexan-1-one is sourced from PubChem (CID 11277484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).