3,4,4-trifluoro-4-phenylsulfanylbutan-2-one

C10H9F3OS — CID 13492164

IUPAC3,4,4-trifluoro-4-phenylsulfanylbutan-2-one
SMILESCC(=O)C(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C10H9F3OS/c1-7(14)9(11)10(12,13)15-8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyRXILWXLXUCCWHK-UHFFFAOYSA-N
MW234.24 g/mol
LogP3.30
Rot. Bonds4

About 3,4,4-trifluoro-4-phenylsulfanylbutan-2-one

3,4,4-trifluoro-4-phenylsulfanylbutan-2-one (PubChem CID 13492164) has the molecular formula C10H9F3OS and a molecular weight of 234.24 g/mol. Its IUPAC name is 3,4,4-trifluoro-4-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name3,4,4-trifluoro-4-phenylsulfanylbutan-2-one
PubChem CID13492164
Molecular FormulaC10H9F3OS
Molecular Weight234.24 g/mol
Exact Mass234.03
IUPAC Name3,4,4-trifluoro-4-phenylsulfanylbutan-2-one
SMILESCC(=O)C(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C10H9F3OS/c1-7(14)9(11)10(12,13)15-8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyRXILWXLXUCCWHK-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluoro-4-phenylsulfanylbutan-2-one?
The IUPAC name of 3,4,4-trifluoro-4-phenylsulfanylbutan-2-one (CID 13492164) is 3,4,4-trifluoro-4-phenylsulfanylbutan-2-one.
What is the SMILES notation for 3,4,4-trifluoro-4-phenylsulfanylbutan-2-one?
The canonical SMILES for 3,4,4-trifluoro-4-phenylsulfanylbutan-2-one is CC(=O)C(F)C(F)(F)Sc1ccccc1.
What is the InChIKey of 3,4,4-trifluoro-4-phenylsulfanylbutan-2-one?
The InChIKey is RXILWXLXUCCWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3OS/c1-7(14)9(11)10(12,13)15-8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of 3,4,4-trifluoro-4-phenylsulfanylbutan-2-one?
3,4,4-trifluoro-4-phenylsulfanylbutan-2-one has a molecular weight of 234.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluoro-4-phenylsulfanylbutan-2-one is sourced from PubChem (CID 13492164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).