3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol

C11H14F2O2S — CID 71862759

IUPAC3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol
SMILESCC(SCC(O)CO)c1c(F)cccc1F
InChIInChI=1S/C11H14F2O2S/c1-7(16-6-8(15)5-14)11-9(12)3-2-4-10(11)13/h2-4,7-8,14-15H,5-6H2,1H3
InChIKeyOAYPLTBJUMHENG-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.11
Rot. Bonds5

About 3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol

3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol (PubChem CID 71862759) has the molecular formula C11H14F2O2S and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol
PubChem CID71862759
Molecular FormulaC11H14F2O2S
Molecular Weight248.29 g/mol
Exact Mass248.07
IUPAC Name3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol
SMILESCC(SCC(O)CO)c1c(F)cccc1F
InChIInChI=1S/C11H14F2O2S/c1-7(16-6-8(15)5-14)11-9(12)3-2-4-10(11)13/h2-4,7-8,14-15H,5-6H2,1H3
InChIKeyOAYPLTBJUMHENG-UHFFFAOYSA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol (CID 71862759) is 3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol is CC(SCC(O)CO)c1c(F)cccc1F.
What is the InChIKey of 3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol?
The InChIKey is OAYPLTBJUMHENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O2S/c1-7(16-6-8(15)5-14)11-9(12)3-2-4-10(11)13/h2-4,7-8,14-15H,5-6H2,1H3.
What are the key properties of 3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol?
3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol has a molecular weight of 248.29 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-difluorophenyl)ethylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 71862759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).