1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol

C17H21NO2S — CID 43842282

IUPAC1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(C)c(OCC(O)CSc2ccccn2)c1
InChIInChI=1S/C17H21NO2S/c1-12-8-13(2)14(3)16(9-12)20-10-15(19)11-21-17-6-4-5-7-18-17/h4-9,15,19H,10-11H2,1-3H3
InChIKeyRRROHPPIJUZQPG-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.54
Rot. Bonds6

About 1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol

1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol (PubChem CID 43842282) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
PubChem CID43842282
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(C)c(OCC(O)CSc2ccccn2)c1
InChIInChI=1S/C17H21NO2S/c1-12-8-13(2)14(3)16(9-12)20-10-15(19)11-21-17-6-4-5-7-18-17/h4-9,15,19H,10-11H2,1-3H3
InChIKeyRRROHPPIJUZQPG-UHFFFAOYSA-N
XLogP3.54
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859408
1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
CID 45283796
(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-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43842276
(2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108825
1-(3-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43842271
(2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108841
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
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

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The IUPAC name of 1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol (CID 43842282) is 1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol is Cc1cc(C)c(C)c(OCC(O)CSc2ccccn2)c1.
What is the InChIKey of 1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The InChIKey is RRROHPPIJUZQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-8-13(2)14(3)16(9-12)20-10-15(19)11-21-17-6-4-5-7-18-17/h4-9,15,19H,10-11H2,1-3H3.
What are the key properties of 1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol?
1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol has a molecular weight of 303.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 43842282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).