1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one

C11H11F3OS — CID 44569911

IUPAC1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one
SMILESO=C(CSCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3OS/c12-11(13,14)10(15)8-16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyUJAGOKUXPHIFEB-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.09
Rot. Bonds5

About 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one

1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one (PubChem CID 44569911) has the molecular formula C11H11F3OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one
PubChem CID44569911
Molecular FormulaC11H11F3OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one
SMILESO=C(CSCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3OS/c12-11(13,14)10(15)8-16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyUJAGOKUXPHIFEB-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one (CID 44569911) is 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one is O=C(CSCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one?
The InChIKey is UJAGOKUXPHIFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3OS/c12-11(13,14)10(15)8-16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one?
1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one has a molecular weight of 248.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-one is sourced from PubChem (CID 44569911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).