sodium 2-cyanoethanesulfinate

C3H4NNaO2S — CID 23665192

IUPACsodium 2-cyanoethanesulfinate
SMILESN#CCCS(=O)[O-].[Na+]
InChIInChI=1S/C3H5NO2S.Na/c4-2-1-3-7(5)6;/h1,3H2,(H,5,6);/q;+1/p-1
InChIKeyVIJZSRLCERKIGY-UHFFFAOYSA-M
MW141.13 g/mol
LogP-3.22
Rot. Bonds2

About sodium 2-cyanoethanesulfinate

sodium 2-cyanoethanesulfinate (PubChem CID 23665192) has the molecular formula C3H4NNaO2S and a molecular weight of 141.13 g/mol. Its IUPAC name is sodium 2-cyanoethanesulfinate.

Molecular Properties

Compound Namesodium 2-cyanoethanesulfinate
PubChem CID23665192
Molecular FormulaC3H4NNaO2S
Molecular Weight141.13 g/mol
Exact Mass140.99
IUPAC Namesodium 2-cyanoethanesulfinate
SMILESN#CCCS(=O)[O-].[Na+]
InChIInChI=1S/C3H5NO2S.Na/c4-2-1-3-7(5)6;/h1,3H2,(H,5,6);/q;+1/p-1
InChIKeyVIJZSRLCERKIGY-UHFFFAOYSA-M
XLogP-3.22
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-3.22
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 2-cyanoethanesulfinate?
The IUPAC name of sodium 2-cyanoethanesulfinate (CID 23665192) is sodium 2-cyanoethanesulfinate.
What is the SMILES notation for sodium 2-cyanoethanesulfinate?
The canonical SMILES for sodium 2-cyanoethanesulfinate is N#CCCS(=O)[O-].[Na+].
What is the InChIKey of sodium 2-cyanoethanesulfinate?
The InChIKey is VIJZSRLCERKIGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5NO2S.Na/c4-2-1-3-7(5)6;/h1,3H2,(H,5,6);/q;+1/p-1.
What are the key properties of sodium 2-cyanoethanesulfinate?
sodium 2-cyanoethanesulfinate has a molecular weight of 141.13 g/mol, XLogP of -3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-cyanoethanesulfinate is sourced from PubChem (CID 23665192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).