1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol

C9H19NO2S — CID 54465529

IUPAC1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol
SMILESOCCSCC(O)CN1CCCC1
InChIInChI=1S/C9H19NO2S/c11-5-6-13-8-9(12)7-10-3-1-2-4-10/h9,11-12H,1-8H2
InChIKeyXEOGAGQZOUHNNI-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.17
Rot. Bonds6

About 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol

1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 54465529) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID54465529
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol
SMILESOCCSCC(O)CN1CCCC1
InChIInChI=1S/C9H19NO2S/c11-5-6-13-8-9(12)7-10-3-1-2-4-10/h9,11-12H,1-8H2
InChIKeyXEOGAGQZOUHNNI-UHFFFAOYSA-N
XLogP0.17
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-(Dibutylamino)-3-propan-2-ylsulfanylpropan-2-ol
CID 3040153
1-Fluoro-3-[3-(methylsulfanyl)pyrrolidin-1-yl]propan-2-ol
CID 165787418
2-(2-Hydroxy-3-pyrrolidin-1-ylpropyl)sulfanylacetic acid
CID 20356290
(2-Hydroxy-3-propylsulfanylpropyl)-trimethylazanium
CID 22897882
2-(2-Pyrrolidin-1-ylethylsulfanyl)ethanol
CID 43393655
1-(Diethylamino)-3-[2-(dimethylamino)ethylsulfanyl]propan-2-ol
CID 57243943
(3-Ethylsulfanyl-2-hydroxypropyl)-trimethylazanium;rutherfordium
CID 60098628
1-(2-Hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 70616862
1-Methylsulfanyl-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 70630941
1-Methylsulfanyl-3-pyrrolidin-1-ylpropan-2-ol
CID 70630942

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol (CID 54465529) is 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol is OCCSCC(O)CN1CCCC1.
What is the InChIKey of 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is XEOGAGQZOUHNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c11-5-6-13-8-9(12)7-10-3-1-2-4-10/h9,11-12H,1-8H2.
What are the key properties of 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol?
1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 205.32 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 54465529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).