1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol

C13H21NO2S — CID 175519037

IUPAC1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol
SMILESCC(O)COCCCSCCc1ccccn1
InChIInChI=1S/C13H21NO2S/c1-12(15)11-16-8-4-9-17-10-6-13-5-2-3-7-14-13/h2-3,5,7,12,15H,4,6,8-11H2,1H3
InChIKeyUOLMFMAIMBEBKH-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.14
Rot. Bonds9

About 1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol

1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol (PubChem CID 175519037) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol
PubChem CID175519037
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol
SMILESCC(O)COCCCSCCc1ccccn1
InChIInChI=1S/C13H21NO2S/c1-12(15)11-16-8-4-9-17-10-6-13-5-2-3-7-14-13/h2-3,5,7,12,15H,4,6,8-11H2,1H3
InChIKeyUOLMFMAIMBEBKH-UHFFFAOYSA-N
XLogP2.14
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]pentan-2-ol
CID 175519031
2-(2-hexylsulfanylethyl)pyridine
CID 95562090
1-propoxy-4-pyridin-2-ylbutan-2-ol
CID 105112007
(2R)-5-pyridin-2-ylpentan-2-ol
CID 149104953
3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol
CID 79682874
2-methyl-3-(2-pyridin-2-ylethylsulfanyl)propan-1-amine
CID 66225834
2-[6-(6-pyridin-2-ylhexoxy)hexyl]pyridine
CID 57198665
2-methyl-3-(2-pyridin-2-ylethoxy)propanenitrile
CID 43174893
2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine
CID 58756663
2-(3-methyloctyl)pyridine;hydrochloride
CID 172780204
1-(4-methylpentoxy)-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60633849
2-methyl-3-(2-pyridin-2-ylethoxy)propanimidamide
CID 43368929

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol?
The IUPAC name of 1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol (CID 175519037) is 1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol.
What is the SMILES notation for 1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol?
The canonical SMILES for 1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol is CC(O)COCCCSCCc1ccccn1.
What is the InChIKey of 1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol?
The InChIKey is UOLMFMAIMBEBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-12(15)11-16-8-4-9-17-10-6-13-5-2-3-7-14-13/h2-3,5,7,12,15H,4,6,8-11H2,1H3.
What are the key properties of 1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol?
1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol has a molecular weight of 255.38 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol is sourced from PubChem (CID 175519037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).