1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone

C10H19NO3S — CID 62372012

IUPAC1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone
SMILESCOCCSCC(=O)N1CCC(CO)C1
InChIInChI=1S/C10H19NO3S/c1-14-4-5-15-8-10(13)11-3-2-9(6-11)7-12/h9,12H,2-8H2,1H3
InChIKeyRCEKWHRFHZAOIH-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.21
Rot. Bonds6

About 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone

1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone (PubChem CID 62372012) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone
PubChem CID62372012
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone
SMILESCOCCSCC(=O)N1CCC(CO)C1
InChIInChI=1S/C10H19NO3S/c1-14-4-5-15-8-10(13)11-3-2-9(6-11)7-12/h9,12H,2-8H2,1H3
InChIKeyRCEKWHRFHZAOIH-UHFFFAOYSA-N
XLogP0.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.21
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone (CID 62372012) is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone is COCCSCC(=O)N1CCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone?
The InChIKey is RCEKWHRFHZAOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-14-4-5-15-8-10(13)11-3-2-9(6-11)7-12/h9,12H,2-8H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone?
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone has a molecular weight of 233.33 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone is sourced from PubChem (CID 62372012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).