2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane

C12H14F2O2S — CID 66475176

IUPAC2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane
SMILESFc1ccc(SCCC2OCCCO2)c(F)c1
InChIInChI=1S/C12H14F2O2S/c13-9-2-3-11(10(14)8-9)17-7-4-12-15-5-1-6-16-12/h2-3,8,12H,1,4-7H2
InChIKeyREGORQHSIPQLNL-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.21
Rot. Bonds4

About 2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane

2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane (PubChem CID 66475176) has the molecular formula C12H14F2O2S and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane
PubChem CID66475176
Molecular FormulaC12H14F2O2S
Molecular Weight260.30 g/mol
Exact Mass260.07
IUPAC Name2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane
SMILESFc1ccc(SCCC2OCCCO2)c(F)c1
InChIInChI=1S/C12H14F2O2S/c13-9-2-3-11(10(14)8-9)17-7-4-12-15-5-1-6-16-12/h2-3,8,12H,1,4-7H2
InChIKeyREGORQHSIPQLNL-UHFFFAOYSA-N
XLogP3.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane?
The IUPAC name of 2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane (CID 66475176) is 2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane is Fc1ccc(SCCC2OCCCO2)c(F)c1.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane?
The InChIKey is REGORQHSIPQLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2S/c13-9-2-3-11(10(14)8-9)17-7-4-12-15-5-1-6-16-12/h2-3,8,12H,1,4-7H2.
What are the key properties of 2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane?
2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane has a molecular weight of 260.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane is sourced from PubChem (CID 66475176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).