(4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane

C16H27F3O2S — CID 141200503

IUPAC(4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane
SMILESCCOCS(F)(F)(F)(COCC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27F3O2S/c1-6-20-12-22(17,18,19,13-21-7-2)15-10-8-14(9-11-15)16(3,4)5/h8-11H,6-7,12-13H2,1-5H3
InChIKeyIUZNALGQFSNRHG-UHFFFAOYSA-N
MW340.45 g/mol
LogP5.86
Rot. Bonds7

About (4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane

(4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane (PubChem CID 141200503) has the molecular formula C16H27F3O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane.

Molecular Properties

Compound Name(4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane
PubChem CID141200503
Molecular FormulaC16H27F3O2S
Molecular Weight340.45 g/mol
Exact Mass340.17
IUPAC Name(4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane
SMILESCCOCS(F)(F)(F)(COCC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27F3O2S/c1-6-20-12-22(17,18,19,13-21-7-2)15-10-8-14(9-11-15)16(3,4)5/h8-11H,6-7,12-13H2,1-5H3
InChIKeyIUZNALGQFSNRHG-UHFFFAOYSA-N
XLogP5.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.45
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-tert-butylphenyl)-trifluoro-dimethyl-λ6-sulfane
CID 141200509
(4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium
CID 147417198
1-tert-butyl-4-[1-[2-(4-tert-butylphenyl)-2-methylpropoxy]-2-methylpropan-2-yl]benzene
CID 56617676
1-(4-tert-butylphenyl)-3-ethoxy-2-methylpropan-2-ol
CID 113493295
2-(4-tert-butylphenyl)butan-2-amine
CID 62548189
1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane
CID 157161752
1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene
CID 162744789
(4-tert-butylphenyl)-triethoxysilane
CID 146004905
1-tert-butyl-4-ethylbenzene
CID 157359507
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene
CID 67291909
1-tert-butyl-4-(2,2-diethoxyethyl)benzene
CID 119030887

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane?
The IUPAC name of (4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane (CID 141200503) is (4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane.
What is the SMILES notation for (4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane?
The canonical SMILES for (4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane is CCOCS(F)(F)(F)(COCC)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane?
The InChIKey is IUZNALGQFSNRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O2S/c1-6-20-12-22(17,18,19,13-21-7-2)15-10-8-14(9-11-15)16(3,4)5/h8-11H,6-7,12-13H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane?
(4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane has a molecular weight of 340.45 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-bis(ethoxymethyl)-trifluoro-λ6-sulfane is sourced from PubChem (CID 141200503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).