2-acetylsulfanylpyrrolidine-1-carboxylic acid

C7H11NO3S — CID 90997948

IUPAC2-acetylsulfanylpyrrolidine-1-carboxylic acid
SMILESCC(=O)SC1CCCN1C(=O)O
InChIInChI=1S/C7H11NO3S/c1-5(9)12-6-3-2-4-8(6)7(10)11/h6H,2-4H2,1H3,(H,10,11)
InChIKeyHRFIPFFCSKUKGV-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.37
Rot. Bonds1

About 2-acetylsulfanylpyrrolidine-1-carboxylic acid

2-acetylsulfanylpyrrolidine-1-carboxylic acid (PubChem CID 90997948) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-acetylsulfanylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-acetylsulfanylpyrrolidine-1-carboxylic acid
PubChem CID90997948
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name2-acetylsulfanylpyrrolidine-1-carboxylic acid
SMILESCC(=O)SC1CCCN1C(=O)O
InChIInChI=1S/C7H11NO3S/c1-5(9)12-6-3-2-4-8(6)7(10)11/h6H,2-4H2,1H3,(H,10,11)
InChIKeyHRFIPFFCSKUKGV-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
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 2-acetylsulfanylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-acetylsulfanylpyrrolidine-1-carboxylic acid (CID 90997948) is 2-acetylsulfanylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-acetylsulfanylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-acetylsulfanylpyrrolidine-1-carboxylic acid is CC(=O)SC1CCCN1C(=O)O.
What is the InChIKey of 2-acetylsulfanylpyrrolidine-1-carboxylic acid?
The InChIKey is HRFIPFFCSKUKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-5(9)12-6-3-2-4-8(6)7(10)11/h6H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-acetylsulfanylpyrrolidine-1-carboxylic acid?
2-acetylsulfanylpyrrolidine-1-carboxylic acid has a molecular weight of 189.24 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90997948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).