1-sulfanylpyrrolidine-2-carboxylic acid

C5H9NO2S — CID 18618320

IUPAC1-sulfanylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S
InChIInChI=1S/C5H9NO2S/c7-5(8)4-2-1-3-6(4)9/h4,9H,1-3H2,(H,7,8)
InChIKeyMOEDDXVKEINTQF-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.38
Rot. Bonds1

About 1-sulfanylpyrrolidine-2-carboxylic acid

1-sulfanylpyrrolidine-2-carboxylic acid (PubChem CID 18618320) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 1-sulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-sulfanylpyrrolidine-2-carboxylic acid
PubChem CID18618320
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name1-sulfanylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S
InChIInChI=1S/C5H9NO2S/c7-5(8)4-2-1-3-6(4)9/h4,9H,1-3H2,(H,7,8)
InChIKeyMOEDDXVKEINTQF-UHFFFAOYSA-N
XLogP0.38
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.38
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-sulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-sulfanylpyrrolidine-2-carboxylic acid (CID 18618320) is 1-sulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-sulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-sulfanylpyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1S.
What is the InChIKey of 1-sulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is MOEDDXVKEINTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c7-5(8)4-2-1-3-6(4)9/h4,9H,1-3H2,(H,7,8).
What are the key properties of 1-sulfanylpyrrolidine-2-carboxylic acid?
1-sulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 147.20 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18618320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).