(2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid

C5H7NO2S — CID 18632368

IUPAC(2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=S)CN1
InChIInChI=1S/C5H7NO2S/c7-5(8)4-1-3(9)2-6-4/h4,6H,1-2H2,(H,7,8)/t4-/m0/s1
InChIKeyZUTQNQZOJMPXNQ-BYPYZUCNSA-N
MW145.18 g/mol
LogP-0.20
Rot. Bonds1

About (2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid

(2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid (PubChem CID 18632368) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is (2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid
PubChem CID18632368
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name(2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=S)CN1
InChIInChI=1S/C5H7NO2S/c7-5(8)4-1-3(9)2-6-4/h4,6H,1-2H2,(H,7,8)/t4-/m0/s1
InChIKeyZUTQNQZOJMPXNQ-BYPYZUCNSA-N
XLogP-0.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid (CID 18632368) is (2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(=S)CN1.
What is the InChIKey of (2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid?
The InChIKey is ZUTQNQZOJMPXNQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H7NO2S/c7-5(8)4-1-3(9)2-6-4/h4,6H,1-2H2,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid?
(2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid has a molecular weight of 145.18 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-sulfanylidenepyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18632368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).