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

C9H20ClNO2S — CID 70616862

IUPAC1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
SMILESCl.OCCSCC(O)CN1CCCC1
InChIInChI=1S/C9H19NO2S.ClH/c11-5-6-13-8-9(12)7-10-3-1-2-4-10;/h9,11-12H,1-8H2;1H
InChIKeyNFCDGOVRZKICKS-UHFFFAOYSA-N
MW241.78 g/mol
LogP0.59
Rot. Bonds6

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

1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride (PubChem CID 70616862) has the molecular formula C9H20ClNO2S and a molecular weight of 241.78 g/mol. Its IUPAC name is 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
PubChem CID70616862
Molecular FormulaC9H20ClNO2S
Molecular Weight241.78 g/mol
Exact Mass241.09
IUPAC Name1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
SMILESCl.OCCSCC(O)CN1CCCC1
InChIInChI=1S/C9H19NO2S.ClH/c11-5-6-13-8-9(12)7-10-3-1-2-4-10;/h9,11-12H,1-8H2;1H
InChIKeyNFCDGOVRZKICKS-UHFFFAOYSA-N
XLogP0.59
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.78
LogP ≤ 50.59
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride?
The IUPAC name of 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride (CID 70616862) is 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride is Cl.OCCSCC(O)CN1CCCC1.
What is the InChIKey of 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride?
The InChIKey is NFCDGOVRZKICKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S.ClH/c11-5-6-13-8-9(12)7-10-3-1-2-4-10;/h9,11-12H,1-8H2;1H.
What are the key properties of 1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride?
1-(2-hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride has a molecular weight of 241.78 g/mol, XLogP of 0.59, 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;hydrochloride is sourced from PubChem (CID 70616862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).