sodium 3-cyanocyclopentane-1-sulfinate

C6H8NNaO2S — CID 165453715

IUPACsodium 3-cyanocyclopentane-1-sulfinate
SMILESN#CC1CCC(S(=O)[O-])C1.[Na+]
InChIInChI=1S/C6H9NO2S.Na/c7-4-5-1-2-6(3-5)10(8)9;/h5-6H,1-3H2,(H,8,9);/q;+1/p-1
InChIKeyNFPAJSAUOXGFGN-UHFFFAOYSA-M
MW181.19 g/mol
LogP-2.44
Rot. Bonds1

About sodium 3-cyanocyclopentane-1-sulfinate

sodium 3-cyanocyclopentane-1-sulfinate (PubChem CID 165453715) has the molecular formula C6H8NNaO2S and a molecular weight of 181.19 g/mol. Its IUPAC name is sodium 3-cyanocyclopentane-1-sulfinate.

Molecular Properties

Compound Namesodium 3-cyanocyclopentane-1-sulfinate
PubChem CID165453715
Molecular FormulaC6H8NNaO2S
Molecular Weight181.19 g/mol
Exact Mass181.02
IUPAC Namesodium 3-cyanocyclopentane-1-sulfinate
SMILESN#CC1CCC(S(=O)[O-])C1.[Na+]
InChIInChI=1S/C6H9NO2S.Na/c7-4-5-1-2-6(3-5)10(8)9;/h5-6H,1-3H2,(H,8,9);/q;+1/p-1
InChIKeyNFPAJSAUOXGFGN-UHFFFAOYSA-M
XLogP-2.44
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-2.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-cyanocyclopentane-1-sulfinate?
The IUPAC name of sodium 3-cyanocyclopentane-1-sulfinate (CID 165453715) is sodium 3-cyanocyclopentane-1-sulfinate.
What is the SMILES notation for sodium 3-cyanocyclopentane-1-sulfinate?
The canonical SMILES for sodium 3-cyanocyclopentane-1-sulfinate is N#CC1CCC(S(=O)[O-])C1.[Na+].
What is the InChIKey of sodium 3-cyanocyclopentane-1-sulfinate?
The InChIKey is NFPAJSAUOXGFGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9NO2S.Na/c7-4-5-1-2-6(3-5)10(8)9;/h5-6H,1-3H2,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 3-cyanocyclopentane-1-sulfinate?
sodium 3-cyanocyclopentane-1-sulfinate has a molecular weight of 181.19 g/mol, XLogP of -2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-cyanocyclopentane-1-sulfinate is sourced from PubChem (CID 165453715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).