sodium 5-cyano-3-methylpent-1-yne-3-sulfinate

C7H8NNaO2S — CID 132544893

IUPACsodium 5-cyano-3-methylpent-1-yne-3-sulfinate
SMILESC#CC(C)(CCC#N)S(=O)[O-].[Na+]
InChIInChI=1S/C7H9NO2S.Na/c1-3-7(2,11(9)10)5-4-6-8;/h1H,4-5H2,2H3,(H,9,10);/q;+1/p-1
InChIKeyJANQEUOIEYMXLR-UHFFFAOYSA-M
MW193.20 g/mol
LogP-2.43
Rot. Bonds3

About sodium 5-cyano-3-methylpent-1-yne-3-sulfinate

sodium 5-cyano-3-methylpent-1-yne-3-sulfinate (PubChem CID 132544893) has the molecular formula C7H8NNaO2S and a molecular weight of 193.20 g/mol. Its IUPAC name is sodium 5-cyano-3-methylpent-1-yne-3-sulfinate.

Molecular Properties

Compound Namesodium 5-cyano-3-methylpent-1-yne-3-sulfinate
PubChem CID132544893
Molecular FormulaC7H8NNaO2S
Molecular Weight193.20 g/mol
Exact Mass193.02
IUPAC Namesodium 5-cyano-3-methylpent-1-yne-3-sulfinate
SMILESC#CC(C)(CCC#N)S(=O)[O-].[Na+]
InChIInChI=1S/C7H9NO2S.Na/c1-3-7(2,11(9)10)5-4-6-8;/h1H,4-5H2,2H3,(H,9,10);/q;+1/p-1
InChIKeyJANQEUOIEYMXLR-UHFFFAOYSA-M
XLogP-2.43
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethylpentanenitrile
CID 12656145
4,4-dimethylpentanenitrile;2,2-dimethylpropane
CID 165090579
4-methoxy-4-methylpentanenitrile
CID 89129728
sodium 3-cyano-3-methylbutane-1-sulfinate
CID 165453808
1,1-dicyanoethanesulfinate
CID 166862997
2,2-dimethylpentanedinitrile
CID 19809777
bis(4-methyl-4-nitropentanenitrile);platinum(2+);dichloride
CID 25003900
5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile
CID 114415340
2-hydroxy-2-methylpentanedinitrile
CID 23346026
sodium 1,1-difluoroethanesulfinate
CID 117065045
9-hydroxy-4,4,7,7-tetramethylnonanenitrile
CID 166904994
4-(methoxymethyl)-4-methylheptanedinitrile
CID 123915841

Frequently Asked Questions

What is the IUPAC name of sodium 5-cyano-3-methylpent-1-yne-3-sulfinate?
The IUPAC name of sodium 5-cyano-3-methylpent-1-yne-3-sulfinate (CID 132544893) is sodium 5-cyano-3-methylpent-1-yne-3-sulfinate.
What is the SMILES notation for sodium 5-cyano-3-methylpent-1-yne-3-sulfinate?
The canonical SMILES for sodium 5-cyano-3-methylpent-1-yne-3-sulfinate is C#CC(C)(CCC#N)S(=O)[O-].[Na+].
What is the InChIKey of sodium 5-cyano-3-methylpent-1-yne-3-sulfinate?
The InChIKey is JANQEUOIEYMXLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO2S.Na/c1-3-7(2,11(9)10)5-4-6-8;/h1H,4-5H2,2H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 5-cyano-3-methylpent-1-yne-3-sulfinate?
sodium 5-cyano-3-methylpent-1-yne-3-sulfinate has a molecular weight of 193.20 g/mol, XLogP of -2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-cyano-3-methylpent-1-yne-3-sulfinate is sourced from PubChem (CID 132544893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).