3-acetylsulfanylpyrrolidine-1-carboxylic acid

C7H11NO3S — CID 18425825

IUPAC3-acetylsulfanylpyrrolidine-1-carboxylic acid
SMILESCC(=O)SC1CCN(C(=O)O)C1
InChIInChI=1S/C7H11NO3S/c1-5(9)12-6-2-3-8(4-6)7(10)11/h6H,2-4H2,1H3,(H,10,11)
InChIKeyWJIJPZKEQMWHMG-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.02
Rot. Bonds1

About 3-acetylsulfanylpyrrolidine-1-carboxylic acid

3-acetylsulfanylpyrrolidine-1-carboxylic acid (PubChem CID 18425825) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-acetylsulfanylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-acetylsulfanylpyrrolidine-1-carboxylic acid
PubChem CID18425825
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name3-acetylsulfanylpyrrolidine-1-carboxylic acid
SMILESCC(=O)SC1CCN(C(=O)O)C1
InChIInChI=1S/C7H11NO3S/c1-5(9)12-6-2-3-8(4-6)7(10)11/h6H,2-4H2,1H3,(H,10,11)
InChIKeyWJIJPZKEQMWHMG-UHFFFAOYSA-N
XLogP1.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfanylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-acetylsulfanylpyrrolidine-1-carboxylic acid (CID 18425825) is 3-acetylsulfanylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-acetylsulfanylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-acetylsulfanylpyrrolidine-1-carboxylic acid is CC(=O)SC1CCN(C(=O)O)C1.
What is the InChIKey of 3-acetylsulfanylpyrrolidine-1-carboxylic acid?
The InChIKey is WJIJPZKEQMWHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-5(9)12-6-2-3-8(4-6)7(10)11/h6H,2-4H2,1H3,(H,10,11).
What are the key properties of 3-acetylsulfanylpyrrolidine-1-carboxylic acid?
3-acetylsulfanylpyrrolidine-1-carboxylic acid has a molecular weight of 189.24 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylsulfanylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 18425825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).