1,1,2-trifluoro-1-phenylsulfanylpentan-3-one

C11H11F3OS — CID 13492166

IUPAC1,1,2-trifluoro-1-phenylsulfanylpentan-3-one
SMILESCCC(=O)C(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C11H11F3OS/c1-2-9(15)10(12)11(13,14)16-8-6-4-3-5-7-8/h3-7,10H,2H2,1H3
InChIKeyBDNAOCUYNSIQFL-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.69
Rot. Bonds5

About 1,1,2-trifluoro-1-phenylsulfanylpentan-3-one

1,1,2-trifluoro-1-phenylsulfanylpentan-3-one (PubChem CID 13492166) has the molecular formula C11H11F3OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 1,1,2-trifluoro-1-phenylsulfanylpentan-3-one.

Molecular Properties

Compound Name1,1,2-trifluoro-1-phenylsulfanylpentan-3-one
PubChem CID13492166
Molecular FormulaC11H11F3OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name1,1,2-trifluoro-1-phenylsulfanylpentan-3-one
SMILESCCC(=O)C(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C11H11F3OS/c1-2-9(15)10(12)11(13,14)16-8-6-4-3-5-7-8/h3-7,10H,2H2,1H3
InChIKeyBDNAOCUYNSIQFL-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-1-phenylsulfanylpentan-3-one?
The IUPAC name of 1,1,2-trifluoro-1-phenylsulfanylpentan-3-one (CID 13492166) is 1,1,2-trifluoro-1-phenylsulfanylpentan-3-one.
What is the SMILES notation for 1,1,2-trifluoro-1-phenylsulfanylpentan-3-one?
The canonical SMILES for 1,1,2-trifluoro-1-phenylsulfanylpentan-3-one is CCC(=O)C(F)C(F)(F)Sc1ccccc1.
What is the InChIKey of 1,1,2-trifluoro-1-phenylsulfanylpentan-3-one?
The InChIKey is BDNAOCUYNSIQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3OS/c1-2-9(15)10(12)11(13,14)16-8-6-4-3-5-7-8/h3-7,10H,2H2,1H3.
What are the key properties of 1,1,2-trifluoro-1-phenylsulfanylpentan-3-one?
1,1,2-trifluoro-1-phenylsulfanylpentan-3-one has a molecular weight of 248.27 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-1-phenylsulfanylpentan-3-one is sourced from PubChem (CID 13492166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).