sodium pyrrolidine-1-carbodithioate

C5H8NNaS2 — CID 3538605

IUPACsodium pyrrolidine-1-carbodithioate
SMILESS=C([S-])N1CCCC1.[Na+]
InChIInChI=1S/C5H9NS2.Na/c7-5(8)6-3-1-2-4-6;/h1-4H2,(H,7,8);/q;+1/p-1
InChIKeyKAPVVZCIKRASLC-UHFFFAOYSA-M
MW169.25 g/mol
LogP-2.08
Rot. Bonds

About sodium pyrrolidine-1-carbodithioate

sodium pyrrolidine-1-carbodithioate (PubChem CID 3538605) has the molecular formula C5H8NNaS2 and a molecular weight of 169.25 g/mol. Its IUPAC name is sodium pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Namesodium pyrrolidine-1-carbodithioate
PubChem CID3538605
Molecular FormulaC5H8NNaS2
Molecular Weight169.25 g/mol
Exact Mass169.00
IUPAC Namesodium pyrrolidine-1-carbodithioate
SMILESS=C([S-])N1CCCC1.[Na+]
InChIInChI=1S/C5H9NS2.Na/c7-5(8)6-3-1-2-4-6;/h1-4H2,(H,7,8);/q;+1/p-1
InChIKeyKAPVVZCIKRASLC-UHFFFAOYSA-M
XLogP-2.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium pyrrolidine-1-carbodithioate?
The IUPAC name of sodium pyrrolidine-1-carbodithioate (CID 3538605) is sodium pyrrolidine-1-carbodithioate.
What is the SMILES notation for sodium pyrrolidine-1-carbodithioate?
The canonical SMILES for sodium pyrrolidine-1-carbodithioate is S=C([S-])N1CCCC1.[Na+].
What is the InChIKey of sodium pyrrolidine-1-carbodithioate?
The InChIKey is KAPVVZCIKRASLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NS2.Na/c7-5(8)6-3-1-2-4-6;/h1-4H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium pyrrolidine-1-carbodithioate?
sodium pyrrolidine-1-carbodithioate has a molecular weight of 169.25 g/mol, XLogP of -2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium pyrrolidine-1-carbodithioate is sourced from PubChem (CID 3538605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).