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

C13H14F6O2S — CID 89031037

IUPAC1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methylsulfanylbenzene
SMILESCCOCOC(c1ccc(SC)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6O2S/c1-3-20-8-21-11(12(14,15)16,13(17,18)19)9-4-6-10(22-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyFGWBIUASGJXXNV-UHFFFAOYSA-N
MW348.31 g/mol
LogP4.74
Rot. Bonds6

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

1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methylsulfanylbenzene (PubChem CID 89031037) has the molecular formula C13H14F6O2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methylsulfanylbenzene
PubChem CID89031037
Molecular FormulaC13H14F6O2S
Molecular Weight348.31 g/mol
Exact Mass348.06
IUPAC Name1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methylsulfanylbenzene
SMILESCCOCOC(c1ccc(SC)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6O2S/c1-3-20-8-21-11(12(14,15)16,13(17,18)19)9-4-6-10(22-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyFGWBIUASGJXXNV-UHFFFAOYSA-N
XLogP4.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 54.74
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-methylsulfanylbenzene?
The IUPAC name of 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methylsulfanylbenzene (CID 89031037) is 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methylsulfanylbenzene is CCOCOC(c1ccc(SC)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-methylsulfanylbenzene?
The InChIKey is FGWBIUASGJXXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O2S/c1-3-20-8-21-11(12(14,15)16,13(17,18)19)9-4-6-10(22-2)7-5-9/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methylsulfanylbenzene?
1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methylsulfanylbenzene has a molecular weight of 348.31 g/mol, XLogP of 4.74, 6 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-methylsulfanylbenzene is sourced from PubChem (CID 89031037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).