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

C17H20F6O2S — CID 59460170

IUPAC2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane
SMILESCC(C)Sc1ccc(C(OC2CCCCO2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H20F6O2S/c1-11(2)26-13-8-6-12(7-9-13)15(16(18,19)20,17(21,22)23)25-14-5-3-4-10-24-14/h6-9,11,14H,3-5,10H2,1-2H3
InChIKeyBGXJIKPWHNUGSY-UHFFFAOYSA-N
MW402.40 g/mol
LogP6.05
Rot. Bonds5

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

2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane (PubChem CID 59460170) has the molecular formula C17H20F6O2S and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane
PubChem CID59460170
Molecular FormulaC17H20F6O2S
Molecular Weight402.40 g/mol
Exact Mass402.11
IUPAC Name2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane
SMILESCC(C)Sc1ccc(C(OC2CCCCO2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H20F6O2S/c1-11(2)26-13-8-6-12(7-9-13)15(16(18,19)20,17(21,22)23)25-14-5-3-4-10-24-14/h6-9,11,14H,3-5,10H2,1-2H3
InChIKeyBGXJIKPWHNUGSY-UHFFFAOYSA-N
XLogP6.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 56.05
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-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane?
The IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane (CID 59460170) is 2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane.
What is the SMILES notation for 2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane?
The canonical SMILES for 2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane is CC(C)Sc1ccc(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-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane?
The InChIKey is BGXJIKPWHNUGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6O2S/c1-11(2)26-13-8-6-12(7-9-13)15(16(18,19)20,17(21,22)23)25-14-5-3-4-10-24-14/h6-9,11,14H,3-5,10H2,1-2H3.
What are the key properties of 2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane?
2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane has a molecular weight of 402.40 g/mol, XLogP of 6.05, 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-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane is sourced from PubChem (CID 59460170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).