3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid

C8H11NO4S — CID 23343198

IUPAC3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid
SMILESCC(S)C(=O)N1CC(O)C=C1C(=O)O
InChIInChI=1S/C8H11NO4S/c1-4(14)7(11)9-3-5(10)2-6(9)8(12)13/h2,4-5,10,14H,3H2,1H3,(H,12,13)
InChIKeyCACORAUZNGMMLH-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.52
Rot. Bonds2

About 3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid

3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid (PubChem CID 23343198) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid
PubChem CID23343198
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid
SMILESCC(S)C(=O)N1CC(O)C=C1C(=O)O
InChIInChI=1S/C8H11NO4S/c1-4(14)7(11)9-3-5(10)2-6(9)8(12)13/h2,4-5,10,14H,3H2,1H3,(H,12,13)
InChIKeyCACORAUZNGMMLH-UHFFFAOYSA-N
XLogP-0.52
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid?
The IUPAC name of 3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid (CID 23343198) is 3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid?
The canonical SMILES for 3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid is CC(S)C(=O)N1CC(O)C=C1C(=O)O.
What is the InChIKey of 3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid?
The InChIKey is CACORAUZNGMMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-4(14)7(11)9-3-5(10)2-6(9)8(12)13/h2,4-5,10,14H,3H2,1H3,(H,12,13).
What are the key properties of 3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid?
3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid has a molecular weight of 217.25 g/mol, XLogP of -0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(2-sulfanylpropanoyl)-2,3-dihydropyrrole-5-carboxylic acid is sourced from PubChem (CID 23343198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).