1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride

C16H20ClNO2S — CID 45283796

IUPAC1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
SMILESCc1cccc(OCC(O)CSc2ccccn2)c1C.Cl
InChIInChI=1S/C16H19NO2S.ClH/c1-12-6-5-7-15(13(12)2)19-10-14(18)11-20-16-8-3-4-9-17-16;/h3-9,14,18H,10-11H2,1-2H3;1H
InChIKeyHBFKQSOSFYOESQ-UHFFFAOYSA-N
MW325.86 g/mol
LogP3.65
Rot. Bonds6

About 1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride

1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride (PubChem CID 45283796) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is 1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
PubChem CID45283796
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
SMILESCc1cccc(OCC(O)CSc2ccccn2)c1C.Cl
InChIInChI=1S/C16H19NO2S.ClH/c1-12-6-5-7-15(13(12)2)19-10-14(18)11-20-16-8-3-4-9-17-16;/h3-9,14,18H,10-11H2,1-2H3;1H
InChIKeyHBFKQSOSFYOESQ-UHFFFAOYSA-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 ≤ 500325.86
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 43842282
(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-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859408
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
1-(2-prop-2-enylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859409
(2R)-1-(4-fluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108813
1-(3-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43842271
2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate
CID 67907220
1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone
CID 42108830
(2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108841

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
The IUPAC name of 1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride (CID 45283796) is 1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride is Cc1cccc(OCC(O)CSc2ccccn2)c1C.Cl.
What is the InChIKey of 1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
The InChIKey is HBFKQSOSFYOESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S.ClH/c1-12-6-5-7-15(13(12)2)19-10-14(18)11-20-16-8-3-4-9-17-16;/h3-9,14,18H,10-11H2,1-2H3;1H.
What are the key properties of 1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride has a molecular weight of 325.86 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 1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride is sourced from PubChem (CID 45283796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).