2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane

C18H29FO3S — CID 142891085

IUPAC2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane
SMILESCC(C)Oc1ccc(C2OCCO2)cc1F.CC(C)SC(C)C
InChIInChI=1S/C12H15FO3.C6H14S/c1-8(2)16-11-4-3-9(7-10(11)13)12-14-5-6-15-12;1-5(2)7-6(3)4/h3-4,7-8,12H,5-6H2,1-2H3;5-6H,1-4H3
InChIKeyZIBVQYRLKRBFPB-UHFFFAOYSA-N
MW344.49 g/mol
LogP5.19
Rot. Bonds5

About 2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane

2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane (PubChem CID 142891085) has the molecular formula C18H29FO3S and a molecular weight of 344.49 g/mol. Its IUPAC name is 2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane.

Molecular Properties

Compound Name2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane
PubChem CID142891085
Molecular FormulaC18H29FO3S
Molecular Weight344.49 g/mol
Exact Mass344.18
IUPAC Name2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane
SMILESCC(C)Oc1ccc(C2OCCO2)cc1F.CC(C)SC(C)C
InChIInChI=1S/C12H15FO3.C6H14S/c1-8(2)16-11-4-3-9(7-10(11)13)12-14-5-6-15-12;1-5(2)7-6(3)4/h3-4,7-8,12H,5-6H2,1-2H3;5-6H,1-4H3
InChIKeyZIBVQYRLKRBFPB-UHFFFAOYSA-N
XLogP5.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane?
The IUPAC name of 2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane (CID 142891085) is 2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane.
What is the SMILES notation for 2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane?
The canonical SMILES for 2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane is CC(C)Oc1ccc(C2OCCO2)cc1F.CC(C)SC(C)C.
What is the InChIKey of 2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane?
The InChIKey is ZIBVQYRLKRBFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3.C6H14S/c1-8(2)16-11-4-3-9(7-10(11)13)12-14-5-6-15-12;1-5(2)7-6(3)4/h3-4,7-8,12H,5-6H2,1-2H3;5-6H,1-4H3.
What are the key properties of 2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane?
2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane has a molecular weight of 344.49 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-dioxolane;2-propan-2-ylsulfanylpropane is sourced from PubChem (CID 142891085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).