2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone

C8H15NO2S — CID 43392405

IUPAC2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone
SMILESO=C(CSCCO)N1CCCC1
InChIInChI=1S/C8H15NO2S/c10-5-6-12-7-8(11)9-3-1-2-4-9/h10H,1-7H2
InChIKeyRALBHBYBOYKLCZ-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.33
Rot. Bonds4

About 2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone

2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone (PubChem CID 43392405) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone
PubChem CID43392405
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone
SMILESO=C(CSCCO)N1CCCC1
InChIInChI=1S/C8H15NO2S/c10-5-6-12-7-8(11)9-3-1-2-4-9/h10H,1-7H2
InChIKeyRALBHBYBOYKLCZ-UHFFFAOYSA-N
XLogP0.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone (CID 43392405) is 2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone is O=C(CSCCO)N1CCCC1.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is RALBHBYBOYKLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c10-5-6-12-7-8(11)9-3-1-2-4-9/h10H,1-7H2.
What are the key properties of 2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone?
2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 189.28 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 43392405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).