sodium 3-cyano-3-methylbutane-1-sulfinate

C6H10NNaO2S — CID 165453808

IUPACsodium 3-cyano-3-methylbutane-1-sulfinate
SMILESCC(C)(C#N)CCS(=O)[O-].[Na+]
InChIInChI=1S/C6H11NO2S.Na/c1-6(2,5-7)3-4-10(8)9;/h3-4H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyQAUYRDXAGZLRPU-UHFFFAOYSA-M
MW183.21 g/mol
LogP-2.19
Rot. Bonds3

About sodium 3-cyano-3-methylbutane-1-sulfinate

sodium 3-cyano-3-methylbutane-1-sulfinate (PubChem CID 165453808) has the molecular formula C6H10NNaO2S and a molecular weight of 183.21 g/mol. Its IUPAC name is sodium 3-cyano-3-methylbutane-1-sulfinate.

Molecular Properties

Compound Namesodium 3-cyano-3-methylbutane-1-sulfinate
PubChem CID165453808
Molecular FormulaC6H10NNaO2S
Molecular Weight183.21 g/mol
Exact Mass183.03
IUPAC Namesodium 3-cyano-3-methylbutane-1-sulfinate
SMILESCC(C)(C#N)CCS(=O)[O-].[Na+]
InChIInChI=1S/C6H11NO2S.Na/c1-6(2,5-7)3-4-10(8)9;/h3-4H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyQAUYRDXAGZLRPU-UHFFFAOYSA-M
XLogP-2.19
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-2.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-methylsulfinylpentanenitrile
CID 65263343
4-butylsulfinyl-2,2-dimethylbutanenitrile
CID 65263242
sodium 3-methoxy-3-methylbutane-1-sulfinate
CID 130538117
4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile
CID 65263141
2-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoic acid
CID 81229670
2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid
CID 65252348
2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile
CID 65263089
6-(2-aminoethylsulfinyl)-2,2-dimethylhexanenitrile
CID 106714842
5-methoxy-2,2,5-trimethylhexanenitrile
CID 103017221
5-(3-methoxypropylsulfinyl)-2,2-dimethylpentanenitrile
CID 65263137
3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
CID 65254714
methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate
CID 66116038

Frequently Asked Questions

What is the IUPAC name of sodium 3-cyano-3-methylbutane-1-sulfinate?
The IUPAC name of sodium 3-cyano-3-methylbutane-1-sulfinate (CID 165453808) is sodium 3-cyano-3-methylbutane-1-sulfinate.
What is the SMILES notation for sodium 3-cyano-3-methylbutane-1-sulfinate?
The canonical SMILES for sodium 3-cyano-3-methylbutane-1-sulfinate is CC(C)(C#N)CCS(=O)[O-].[Na+].
What is the InChIKey of sodium 3-cyano-3-methylbutane-1-sulfinate?
The InChIKey is QAUYRDXAGZLRPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO2S.Na/c1-6(2,5-7)3-4-10(8)9;/h3-4H2,1-2H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 3-cyano-3-methylbutane-1-sulfinate?
sodium 3-cyano-3-methylbutane-1-sulfinate has a molecular weight of 183.21 g/mol, XLogP of -2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-cyano-3-methylbutane-1-sulfinate is sourced from PubChem (CID 165453808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).