1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene

C15H18F6O2S — CID 59460164

IUPAC1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene
SMILESCCOCOC(c1ccc(SC(C)C)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6O2S/c1-4-22-9-23-13(14(16,17)18,15(19,20)21)11-5-7-12(8-6-11)24-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyVLLYESQGKNJFPZ-UHFFFAOYSA-N
MW376.36 g/mol
LogP5.52
Rot. Bonds7

About 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene

1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene (PubChem CID 59460164) has the molecular formula C15H18F6O2S and a molecular weight of 376.36 g/mol. Its IUPAC name is 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene
PubChem CID59460164
Molecular FormulaC15H18F6O2S
Molecular Weight376.36 g/mol
Exact Mass376.09
IUPAC Name1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene
SMILESCCOCOC(c1ccc(SC(C)C)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6O2S/c1-4-22-9-23-13(14(16,17)18,15(19,20)21)11-5-7-12(8-6-11)24-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyVLLYESQGKNJFPZ-UHFFFAOYSA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.36
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene?
The IUPAC name of 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene (CID 59460164) is 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene?
The canonical SMILES for 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene is CCOCOC(c1ccc(SC(C)C)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene?
The InChIKey is VLLYESQGKNJFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O2S/c1-4-22-9-23-13(14(16,17)18,15(19,20)21)11-5-7-12(8-6-11)24-10(2)3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene?
1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene has a molecular weight of 376.36 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 59460164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).