1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol

C16H19NO2S — CID 43859408

IUPAC1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCc1ccc(C)c(OCC(O)CSc2ccccn2)c1
InChIInChI=1S/C16H19NO2S/c1-12-6-7-13(2)15(9-12)19-10-14(18)11-20-16-5-3-4-8-17-16/h3-9,14,18H,10-11H2,1-2H3
InChIKeyZZZSBQHCAITRTC-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.23
Rot. Bonds6

About 1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol

1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol (PubChem CID 43859408) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
PubChem CID43859408
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCc1ccc(C)c(OCC(O)CSc2ccccn2)c1
InChIInChI=1S/C16H19NO2S/c1-12-6-7-13(2)15(9-12)19-10-14(18)11-20-16-5-3-4-8-17-16/h3-9,14,18H,10-11H2,1-2H3
InChIKeyZZZSBQHCAITRTC-UHFFFAOYSA-N
XLogP3.23
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.23
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
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-(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-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43842276
(2S)-1-(2,6-dimethoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108825
1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 85456397
1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 45356021
(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol
CID 101343601
[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940353

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol (CID 43859408) is 1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol is Cc1ccc(C)c(OCC(O)CSc2ccccn2)c1.
What is the InChIKey of 1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The InChIKey is ZZZSBQHCAITRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-12-6-7-13(2)15(9-12)19-10-14(18)11-20-16-5-3-4-8-17-16/h3-9,14,18H,10-11H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol has a molecular weight of 289.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 43859408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).