sodium pyrrolidine-1-carbodithioic acid

C5H9NNaS2+ — CID 54605882

IUPACsodium pyrrolidine-1-carbodithioic acid
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
InChIKeyKAPVVZCIKRASLC-UHFFFAOYSA-N
MW170.26 g/mol
LogP-1.70
Rot. Bonds

About sodium pyrrolidine-1-carbodithioic acid

sodium pyrrolidine-1-carbodithioic acid (PubChem CID 54605882) has the molecular formula C5H9NNaS2+ and a molecular weight of 170.26 g/mol. Its IUPAC name is sodium pyrrolidine-1-carbodithioic acid.

Molecular Properties

Compound Namesodium pyrrolidine-1-carbodithioic acid
PubChem CID54605882
Molecular FormulaC5H9NNaS2+
Molecular Weight170.26 g/mol
Exact Mass170.01
IUPAC Namesodium pyrrolidine-1-carbodithioic acid
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
InChIKeyKAPVVZCIKRASLC-UHFFFAOYSA-N
XLogP-1.70
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4-(cyclohexylmethyl)piperazine-1-carbodithioic acid
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[dithiocarboxy(piperidin-1-yl)amino]-piperidin-1-ylcarbamodithioic acid
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(2-piperidin-1-yl-2-sulfanylideneethanethioyl) 2-piperidin-1-yl-2-sulfanylideneethanedithioate
CID 54534982
CID 140773790
CID 140773790
1-piperidin-1-ylprop-2-ene-1-thione
CID 167111795
carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid
CID 87109326
ethyl pyrrolidine-1-carbodithioate
CID 14287987
1,2-di(piperidin-1-yl)ethene-1,2-diol
CID 15970102
3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid
CID 122219667

Frequently Asked Questions

What is the IUPAC name of sodium pyrrolidine-1-carbodithioic acid?
The IUPAC name of sodium pyrrolidine-1-carbodithioic acid (CID 54605882) is sodium pyrrolidine-1-carbodithioic acid.
What is the SMILES notation for sodium pyrrolidine-1-carbodithioic acid?
The canonical SMILES for sodium pyrrolidine-1-carbodithioic acid is S=C(S)N1CCCC1.[Na+].
What is the InChIKey of sodium pyrrolidine-1-carbodithioic acid?
The InChIKey is KAPVVZCIKRASLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS2.Na/c7-5(8)6-3-1-2-4-6;/h1-4H2,(H,7,8);/q;+1.
What are the key properties of sodium pyrrolidine-1-carbodithioic acid?
sodium pyrrolidine-1-carbodithioic acid has a molecular weight of 170.26 g/mol, XLogP of -1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium pyrrolidine-1-carbodithioic acid is sourced from PubChem (CID 54605882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).