(2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol

C19H25NO3S — CID 42108841

IUPAC(2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCOc1ccc(OC[C@H](O)CSc2ccccn2)c(C(C)(C)C)c1
InChIInChI=1S/C19H25NO3S/c1-19(2,3)16-11-15(22-4)8-9-17(16)23-12-14(21)13-24-18-7-5-6-10-20-18/h5-11,14,21H,12-13H2,1-4H3/t14-/m0/s1
InChIKeyANDYMUCQMGGDQV-AWEZNQCLSA-N
MW347.48 g/mol
LogP3.92
Rot. Bonds7

About (2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol

(2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol (PubChem CID 42108841) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is (2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
PubChem CID42108841
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name(2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCOc1ccc(OC[C@H](O)CSc2ccccn2)c(C(C)(C)C)c1
InChIInChI=1S/C19H25NO3S/c1-19(2,3)16-11-15(22-4)8-9-17(16)23-12-14(21)13-24-18-7-5-6-10-20-18/h5-11,14,21H,12-13H2,1-4H3/t14-/m0/s1
InChIKeyANDYMUCQMGGDQV-AWEZNQCLSA-N
XLogP3.92
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43842271
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601
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-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 43842282
1-(2-tert-butyl-4-methoxyphenoxy)-3-(ethylamino)propan-2-ol
CID 43090696
1-(2,5-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanamine
CID 64647733
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 41135244
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 2532633

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The IUPAC name of (2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol (CID 42108841) is (2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol is COc1ccc(OC[C@H](O)CSc2ccccn2)c(C(C)(C)C)c1.
What is the InChIKey of (2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The InChIKey is ANDYMUCQMGGDQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-19(2,3)16-11-15(22-4)8-9-17(16)23-12-14(21)13-24-18-7-5-6-10-20-18/h5-11,14,21H,12-13H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
(2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol has a molecular weight of 347.48 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 42108841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).