(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol

C14H12BrF2NO2S — CID 42108810

IUPAC(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESO[C@@H](COc1c(F)cc(Br)cc1F)CSc1ccccn1
InChIInChI=1S/C14H12BrF2NO2S/c15-9-5-11(16)14(12(17)6-9)20-7-10(19)8-21-13-3-1-2-4-18-13/h1-6,10,19H,7-8H2/t10-/m0/s1
InChIKeyXBFCMBVONQMUMY-JTQLQIEISA-N
MW376.22 g/mol
LogP3.65
Rot. Bonds6

About (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol

(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol (PubChem CID 42108810) has the molecular formula C14H12BrF2NO2S and a molecular weight of 376.22 g/mol. Its IUPAC name is (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
PubChem CID42108810
Molecular FormulaC14H12BrF2NO2S
Molecular Weight376.22 g/mol
Exact Mass374.97
IUPAC Name(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESO[C@@H](COc1c(F)cc(Br)cc1F)CSc1ccccn1
InChIInChI=1S/C14H12BrF2NO2S/c15-9-5-11(16)14(12(17)6-9)20-7-10(19)8-21-13-3-1-2-4-18-13/h1-6,10,19H,7-8H2/t10-/m0/s1
InChIKeyXBFCMBVONQMUMY-JTQLQIEISA-N
XLogP3.65
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The IUPAC name of (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol (CID 42108810) is (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol is O[C@@H](COc1c(F)cc(Br)cc1F)CSc1ccccn1.
What is the InChIKey of (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The InChIKey is XBFCMBVONQMUMY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H12BrF2NO2S/c15-9-5-11(16)14(12(17)6-9)20-7-10(19)8-21-13-3-1-2-4-18-13/h1-6,10,19H,7-8H2/t10-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol has a molecular weight of 376.22 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 42108810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).