disodium;oxomethanedithiolate;pyrrolidine

C5H9NNa2OS2 — CID 158391351

IUPACdisodium;oxomethanedithiolate;pyrrolidine
SMILESC1CCNC1.O=C([S-])[S-].[Na+].[Na+]
InChIInChI=1S/C4H9N.CH2OS2.2Na/c1-2-4-5-3-1;2-1(3)4;;/h5H,1-4H2;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyGWZREJCBAGNICE-UHFFFAOYSA-L
MW209.25 g/mol
LogP-5.42
Rot. Bonds

About disodium;oxomethanedithiolate;pyrrolidine

disodium;oxomethanedithiolate;pyrrolidine (PubChem CID 158391351) has the molecular formula C5H9NNa2OS2 and a molecular weight of 209.25 g/mol. Its IUPAC name is disodium;oxomethanedithiolate;pyrrolidine.

Molecular Properties

Compound Namedisodium;oxomethanedithiolate;pyrrolidine
PubChem CID158391351
Molecular FormulaC5H9NNa2OS2
Molecular Weight209.25 g/mol
Exact Mass208.99
IUPAC Namedisodium;oxomethanedithiolate;pyrrolidine
SMILESC1CCNC1.O=C([S-])[S-].[Na+].[Na+]
InChIInChI=1S/C4H9N.CH2OS2.2Na/c1-2-4-5-3-1;2-1(3)4;;/h5H,1-4H2;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyGWZREJCBAGNICE-UHFFFAOYSA-L
XLogP-5.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-5.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze disodium;oxomethanedithiolate;pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;pyrrolidine;sulfanylmethanethioate
CID 23678688
sodium;piperidine;sulfanylmethanethioate
CID 23702068
zinc;piperidine;dicarbamothioate
CID 159035221
propan-2-one;pyrrolidine
CID 67819673
oxophosphanium;pyrrolidine
CID 160540028
acetic acid;1,4,7,10-tetrazacyclotetradecane
CID 175503843
oxalic acid;piperidine;hydrate
CID 70586342
phosphoric acid;tris(pyrrolidine)
CID 172771048
2-methylpropanoic acid;pyrrolidine
CID 159831981
azepane;piperidine
CID 67415778
azacyclotriacontane
CID 57238597
1,12,23,34-tetrazacyclotetratetracontane
CID 15722582

Frequently Asked Questions

What is the IUPAC name of disodium;oxomethanedithiolate;pyrrolidine?
The IUPAC name of disodium;oxomethanedithiolate;pyrrolidine (CID 158391351) is disodium;oxomethanedithiolate;pyrrolidine.
What is the SMILES notation for disodium;oxomethanedithiolate;pyrrolidine?
The canonical SMILES for disodium;oxomethanedithiolate;pyrrolidine is C1CCNC1.O=C([S-])[S-].[Na+].[Na+].
What is the InChIKey of disodium;oxomethanedithiolate;pyrrolidine?
The InChIKey is GWZREJCBAGNICE-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H9N.CH2OS2.2Na/c1-2-4-5-3-1;2-1(3)4;;/h5H,1-4H2;(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of disodium;oxomethanedithiolate;pyrrolidine?
disodium;oxomethanedithiolate;pyrrolidine has a molecular weight of 209.25 g/mol, XLogP of -5.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;oxomethanedithiolate;pyrrolidine is sourced from PubChem (CID 158391351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).