lithium 5-sulfanylidenepyrrolidine-2-carboxylate

C5H6LiNO2S — CID 177305523

IUPAClithium 5-sulfanylidenepyrrolidine-2-carboxylate
SMILESO=C([O-])C1CCC(=S)N1.[Li+]
InChIInChI=1S/C5H7NO2S.Li/c7-5(8)3-1-2-4(9)6-3;/h3H,1-2H2,(H,6,9)(H,7,8);/q;+1/p-1
InChIKeyUFQIFDQKWHTLOU-UHFFFAOYSA-M
MW151.12 g/mol
LogP-4.18
Rot. Bonds1

About lithium 5-sulfanylidenepyrrolidine-2-carboxylate

lithium 5-sulfanylidenepyrrolidine-2-carboxylate (PubChem CID 177305523) has the molecular formula C5H6LiNO2S and a molecular weight of 151.12 g/mol. Its IUPAC name is lithium 5-sulfanylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Namelithium 5-sulfanylidenepyrrolidine-2-carboxylate
PubChem CID177305523
Molecular FormulaC5H6LiNO2S
Molecular Weight151.12 g/mol
Exact Mass151.03
IUPAC Namelithium 5-sulfanylidenepyrrolidine-2-carboxylate
SMILESO=C([O-])C1CCC(=S)N1.[Li+]
InChIInChI=1S/C5H7NO2S.Li/c7-5(8)3-1-2-4(9)6-3;/h3H,1-2H2,(H,6,9)(H,7,8);/q;+1/p-1
InChIKeyUFQIFDQKWHTLOU-UHFFFAOYSA-M
XLogP-4.18
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 5-4.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-oxopyrrolidine-2-carboxylate
CID 5289118
strontium bis(5-oxopyrrolidine-2-carboxylate)
CID 14559047
barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate)
CID 14559050
potassium 5-oxopyrrolidine-2-carboxylate
CID 23673462
CID 66963072
CID 66963072
4-oxoazetidine-2-carboxylate
CID 22451625
(2S,4R)-4-fluoro-5-oxopyrrolidine-2-carboxylate
CID 7195109
lithium (2S)-pyrrolidine-2-carboxylate
CID 23691818
dilithium bis((2S)-pyrrolidine-2-carboxylate)
CID 169095564
potassium 2,6-dioxo-1,3-diazinane-4-carboxylate
CID 45048888
magnesium bis(2,6-dioxo-1,3-diazinane-4-carboxylate)
CID 122130903
potassium aziridine-2-carboxylate
CID 23673795

Frequently Asked Questions

What is the IUPAC name of lithium 5-sulfanylidenepyrrolidine-2-carboxylate?
The IUPAC name of lithium 5-sulfanylidenepyrrolidine-2-carboxylate (CID 177305523) is lithium 5-sulfanylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for lithium 5-sulfanylidenepyrrolidine-2-carboxylate?
The canonical SMILES for lithium 5-sulfanylidenepyrrolidine-2-carboxylate is O=C([O-])C1CCC(=S)N1.[Li+].
What is the InChIKey of lithium 5-sulfanylidenepyrrolidine-2-carboxylate?
The InChIKey is UFQIFDQKWHTLOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7NO2S.Li/c7-5(8)3-1-2-4(9)6-3;/h3H,1-2H2,(H,6,9)(H,7,8);/q;+1/p-1.
What are the key properties of lithium 5-sulfanylidenepyrrolidine-2-carboxylate?
lithium 5-sulfanylidenepyrrolidine-2-carboxylate has a molecular weight of 151.12 g/mol, XLogP of -4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-sulfanylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 177305523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).