(2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid

C5H9NO2S — CID 53487025

IUPAC(2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S)CN1
InChIInChI=1S/C5H9NO2S/c7-5(8)4-1-3(9)2-6-4/h3-4,6,9H,1-2H2,(H,7,8)/t3-,4+/m1/s1
InChIKeyOYNANFOWNSGDJL-DMTCNVIQSA-N
MW147.20 g/mol
LogP-0.27
Rot. Bonds1

About (2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid

(2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid (PubChem CID 53487025) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is (2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid
PubChem CID53487025
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name(2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S)CN1
InChIInChI=1S/C5H9NO2S/c7-5(8)4-1-3(9)2-6-4/h3-4,6,9H,1-2H2,(H,7,8)/t3-,4+/m1/s1
InChIKeyOYNANFOWNSGDJL-DMTCNVIQSA-N
XLogP-0.27
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

L-Proline
CID 145742
proline dl-form
CID 614
D-Proline
CID 8988
(4R)-4-Fluoro-L-proline
CID 11902999
(2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid
CID 18632368
L-Proline, 4-fluoro-, cis-
CID 10057550
1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)-
CID 12811393
L-prolinium
CID 5460775
Proline hydrochloride, L-
CID 10285808
(2S)-1-(3-sulfanylpropyl)pyrrolidine-2-carboxylic acid
CID 44316752
4-Fluoro-L-proline
CID 22214888
1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 12811392

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid (CID 53487025) is (2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S)CN1.
What is the InChIKey of (2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is OYNANFOWNSGDJL-DMTCNVIQSA-N. The full InChI is InChI=1S/C5H9NO2S/c7-5(8)4-1-3(9)2-6-4/h3-4,6,9H,1-2H2,(H,7,8)/t3-,4+/m1/s1.
What are the key properties of (2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 147.20 g/mol, XLogP of -0.27, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53487025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).