1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol

C13H17BrFNO2S — CID 59563475

IUPAC1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol
SMILESOC(COc1ccc(Br)c(F)c1)CN1CCSCC1
InChIInChI=1S/C13H17BrFNO2S/c14-12-2-1-11(7-13(12)15)18-9-10(17)8-16-3-5-19-6-4-16/h1-2,7,10,17H,3-6,8-9H2
InChIKeyRYTGSIJFFZGKBH-UHFFFAOYSA-N
MW350.25 g/mol
LogP2.38
Rot. Bonds5

About 1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol

1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 59563475) has the molecular formula C13H17BrFNO2S and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID59563475
Molecular FormulaC13H17BrFNO2S
Molecular Weight350.25 g/mol
Exact Mass349.01
IUPAC Name1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol
SMILESOC(COc1ccc(Br)c(F)c1)CN1CCSCC1
InChIInChI=1S/C13H17BrFNO2S/c14-12-2-1-11(7-13(12)15)18-9-10(17)8-16-3-5-19-6-4-16/h1-2,7,10,17H,3-6,8-9H2
InChIKeyRYTGSIJFFZGKBH-UHFFFAOYSA-N
XLogP2.38
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-fluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 59563422
1-[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-one
CID 71605093
3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile
CID 43288860
(2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 97245429
(2R)-1-(3-fluoro-4-methylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 99838743
1-bromo-4-(2,2-difluoroethoxy)-2-fluorobenzene
CID 65203003
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 135375916
1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol
CID 146458065
1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53352692
(2R)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1289089
(2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 135376012
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol (CID 59563475) is 1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol is OC(COc1ccc(Br)c(F)c1)CN1CCSCC1.
What is the InChIKey of 1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is RYTGSIJFFZGKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2S/c14-12-2-1-11(7-13(12)15)18-9-10(17)8-16-3-5-19-6-4-16/h1-2,7,10,17H,3-6,8-9H2.
What are the key properties of 1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol?
1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 350.25 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 59563475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).