1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol

C16H18BrNO3S — CID 43859425

IUPAC1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESOC(COCCOc1ccccc1Br)CSc1ccccn1
InChIInChI=1S/C16H18BrNO3S/c17-14-5-1-2-6-15(14)21-10-9-20-11-13(19)12-22-16-7-3-4-8-18-16/h1-8,13,19H,9-12H2
InChIKeySOHUUHGRKCRKSA-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.39
Rot. Bonds9

About 1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol

1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol (PubChem CID 43859425) has the molecular formula C16H18BrNO3S and a molecular weight of 384.30 g/mol. Its IUPAC name is 1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol
PubChem CID43859425
Molecular FormulaC16H18BrNO3S
Molecular Weight384.30 g/mol
Exact Mass383.02
IUPAC Name1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESOC(COCCOc1ccccc1Br)CSc1ccccn1
InChIInChI=1S/C16H18BrNO3S/c17-14-5-1-2-6-15(14)21-10-9-20-11-13(19)12-22-16-7-3-4-8-18-16/h1-8,13,19H,9-12H2
InChIKeySOHUUHGRKCRKSA-UHFFFAOYSA-N
XLogP3.39
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 30837239
1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43842276
(2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108825
(2R)-1-(4-fluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108813
1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
CID 45283796
1-(2-prop-2-enylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859409
(2S)-1-(2,6-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108845
(2R)-1-(2,6-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108844
1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 43842282
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7424723
1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859408
2-(2-bromophenoxy)-1-pyridin-2-ylethanol
CID 117241374

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol (CID 43859425) is 1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol is OC(COCCOc1ccccc1Br)CSc1ccccn1.
What is the InChIKey of 1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol?
The InChIKey is SOHUUHGRKCRKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S/c17-14-5-1-2-6-15(14)21-10-9-20-11-13(19)12-22-16-7-3-4-8-18-16/h1-8,13,19H,9-12H2.
What are the key properties of 1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol?
1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol has a molecular weight of 384.30 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 43859425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).