2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane

C15H16F6O2S — CID 89249980

IUPAC2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane
SMILESCSc1ccc(C(OC2CCCCO2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H16F6O2S/c1-24-11-7-5-10(6-8-11)13(14(16,17)18,15(19,20)21)23-12-4-2-3-9-22-12/h5-8,12H,2-4,9H2,1H3
InChIKeyKQQZJSYRIFSDQH-UHFFFAOYSA-N
MW374.35 g/mol
LogP5.27
Rot. Bonds4

About 2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane

2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane (PubChem CID 89249980) has the molecular formula C15H16F6O2S and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane
PubChem CID89249980
Molecular FormulaC15H16F6O2S
Molecular Weight374.35 g/mol
Exact Mass374.08
IUPAC Name2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane
SMILESCSc1ccc(C(OC2CCCCO2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H16F6O2S/c1-24-11-7-5-10(6-8-11)13(14(16,17)18,15(19,20)21)23-12-4-2-3-9-22-12/h5-8,12H,2-4,9H2,1H3
InChIKeyKQQZJSYRIFSDQH-UHFFFAOYSA-N
XLogP5.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 55.27
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-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane?
The IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane (CID 89249980) is 2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane.
What is the SMILES notation for 2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane?
The canonical SMILES for 2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane is CSc1ccc(C(OC2CCCCO2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane?
The InChIKey is KQQZJSYRIFSDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6O2S/c1-24-11-7-5-10(6-8-11)13(14(16,17)18,15(19,20)21)23-12-4-2-3-9-22-12/h5-8,12H,2-4,9H2,1H3.
What are the key properties of 2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane?
2-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane has a molecular weight of 374.35 g/mol, XLogP of 5.27, 4 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-hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane is sourced from PubChem (CID 89249980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).