(2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol

C16H19NO4S — CID 42108825

IUPAC(2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCOc1cccc(OC)c1OC[C@H](O)CSc1ccccn1
InChIInChI=1S/C16H19NO4S/c1-19-13-6-5-7-14(20-2)16(13)21-10-12(18)11-22-15-8-3-4-9-17-15/h3-9,12,18H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyNXQIVJZTXIUGPV-LBPRGKRZSA-N
MW321.40 g/mol
LogP2.63
Rot. Bonds8

About (2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol

(2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol (PubChem CID 42108825) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
PubChem CID42108825
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCOc1cccc(OC)c1OC[C@H](O)CSc1ccccn1
InChIInChI=1S/C16H19NO4S/c1-19-13-6-5-7-14(20-2)16(13)21-10-12(18)11-22-15-8-3-4-9-17-15/h3-9,12,18H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyNXQIVJZTXIUGPV-LBPRGKRZSA-N
XLogP2.63
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43842276
(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-(3-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43842271
1-(2,3-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
CID 45283796
(2R)-1-(4-fluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108813
1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 43842282
1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859408
(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
2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate
CID 67907220
1-(2-methoxyphenyl)-2-pyridin-2-ylsulfanylethanamine
CID 64649689

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The IUPAC name of (2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol (CID 42108825) is (2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol is COc1cccc(OC)c1OC[C@H](O)CSc1ccccn1.
What is the InChIKey of (2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The InChIKey is NXQIVJZTXIUGPV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-19-13-6-5-7-14(20-2)16(13)21-10-12(18)11-22-15-8-3-4-9-17-15/h3-9,12,18H,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
(2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol has a molecular weight of 321.40 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 42108825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).