1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride

C14H15BrClNO2S — CID 45283788

IUPAC1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
SMILESCl.OC(COc1ccc(Br)cc1)CSc1ccccn1
InChIInChI=1S/C14H14BrNO2S.ClH/c15-11-4-6-13(7-5-11)18-9-12(17)10-19-14-3-1-2-8-16-14;/h1-8,12,17H,9-10H2;1H
InChIKeyVEKFMJNZTJLYEP-UHFFFAOYSA-N
MW376.70 g/mol
LogP3.80
Rot. Bonds6

About 1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride

1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride (PubChem CID 45283788) has the molecular formula C14H15BrClNO2S and a molecular weight of 376.70 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
PubChem CID45283788
Molecular FormulaC14H15BrClNO2S
Molecular Weight376.70 g/mol
Exact Mass374.97
IUPAC Name1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
SMILESCl.OC(COc1ccc(Br)cc1)CSc1ccccn1
InChIInChI=1S/C14H14BrNO2S.ClH/c15-11-4-6-13(7-5-11)18-9-12(17)10-19-14-3-1-2-8-16-14;/h1-8,12,17H,9-10H2;1H
InChIKeyVEKFMJNZTJLYEP-UHFFFAOYSA-N
XLogP3.80
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.70
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
The IUPAC name of 1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride (CID 45283788) is 1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride is Cl.OC(COc1ccc(Br)cc1)CSc1ccccn1.
What is the InChIKey of 1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
The InChIKey is VEKFMJNZTJLYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S.ClH/c15-11-4-6-13(7-5-11)18-9-12(17)10-19-14-3-1-2-8-16-14;/h1-8,12,17H,9-10H2;1H.
What are the key properties of 1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride has a molecular weight of 376.70 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride is sourced from PubChem (CID 45283788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).