1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone

C7H13NO2S — CID 90717040

IUPAC1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(S)CC1CO
InChIInChI=1S/C7H13NO2S/c1-5(10)8-3-7(11)2-6(8)4-9/h6-7,9,11H,2-4H2,1H3
InChIKeyJRIHYZFJTOEVSF-UHFFFAOYSA-N
MW175.25 g/mol
LogP-0.10
Rot. Bonds1

About 1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone

1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone (PubChem CID 90717040) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone
PubChem CID90717040
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(S)CC1CO
InChIInChI=1S/C7H13NO2S/c1-5(10)8-3-7(11)2-6(8)4-9/h6-7,9,11H,2-4H2,1H3
InChIKeyJRIHYZFJTOEVSF-UHFFFAOYSA-N
XLogP-0.10
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone (CID 90717040) is 1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone is CC(=O)N1CC(S)CC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone?
The InChIKey is JRIHYZFJTOEVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5(10)8-3-7(11)2-6(8)4-9/h6-7,9,11H,2-4H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone?
1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone has a molecular weight of 175.25 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 90717040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).