2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone

C12H10F6O2S — CID 102722519

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)COC(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H10F6O2S/c1-21-8-4-2-7(3-5-8)9(19)6-20-10(11(13,14)15)12(16,17)18/h2-5,10H,6H2,1H3
InChIKeyXRTFIVBWOYWQFU-UHFFFAOYSA-N
MW332.27 g/mol
LogP4.10
Rot. Bonds5

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone

2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 102722519) has the molecular formula C12H10F6O2S and a molecular weight of 332.27 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone
PubChem CID102722519
Molecular FormulaC12H10F6O2S
Molecular Weight332.27 g/mol
Exact Mass332.03
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)COC(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H10F6O2S/c1-21-8-4-2-7(3-5-8)9(19)6-20-10(11(13,14)15)12(16,17)18/h2-5,10H,6H2,1H3
InChIKeyXRTFIVBWOYWQFU-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone (CID 102722519) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone is CSc1ccc(C(=O)COC(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is XRTFIVBWOYWQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O2S/c1-21-8-4-2-7(3-5-8)9(19)6-20-10(11(13,14)15)12(16,17)18/h2-5,10H,6H2,1H3.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone?
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 332.27 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 102722519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).