2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane

C13H22F2O3S — CID 143963276

IUPAC2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane
SMILESC=C(OC(C)(C)C1CCCCC1)C(F)(F)SOOC
InChIInChI=1S/C13H22F2O3S/c1-10(13(14,15)19-18-16-4)17-12(2,3)11-8-6-5-7-9-11/h11H,1,5-9H2,2-4H3
InChIKeyWYPPXIKEKNNKBZ-UHFFFAOYSA-N
MW296.38 g/mol
LogP4.69
Rot. Bonds7

About 2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane

2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane (PubChem CID 143963276) has the molecular formula C13H22F2O3S and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane.

Molecular Properties

Compound Name2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane
PubChem CID143963276
Molecular FormulaC13H22F2O3S
Molecular Weight296.38 g/mol
Exact Mass296.13
IUPAC Name2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane
SMILESC=C(OC(C)(C)C1CCCCC1)C(F)(F)SOOC
InChIInChI=1S/C13H22F2O3S/c1-10(13(14,15)19-18-16-4)17-12(2,3)11-8-6-5-7-9-11/h11H,1,5-9H2,2-4H3
InChIKeyWYPPXIKEKNNKBZ-UHFFFAOYSA-N
XLogP4.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane?
The IUPAC name of 2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane (CID 143963276) is 2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane.
What is the SMILES notation for 2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane?
The canonical SMILES for 2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane is C=C(OC(C)(C)C1CCCCC1)C(F)(F)SOOC.
What is the InChIKey of 2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane?
The InChIKey is WYPPXIKEKNNKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O3S/c1-10(13(14,15)19-18-16-4)17-12(2,3)11-8-6-5-7-9-11/h11H,1,5-9H2,2-4H3.
What are the key properties of 2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane?
2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane has a molecular weight of 296.38 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoro-3-methylperoxysulfanylprop-1-en-2-yl)oxypropan-2-ylcyclohexane is sourced from PubChem (CID 143963276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).