1,1-dicyanoethanesulfinate

C4H3N2O2S- — CID 166862997

IUPAC1,1-dicyanoethanesulfinate
SMILESCC(C#N)(C#N)S(=O)[O-]
InChIInChI=1S/C4H4N2O2S/c1-4(2-5,3-6)9(7)8/h1H3,(H,7,8)/p-1
InChIKeyZHIDPYSTSVFMLS-UHFFFAOYSA-M
MW143.15 g/mol
LogP-0.33
Rot. Bonds1

About 1,1-dicyanoethanesulfinate

1,1-dicyanoethanesulfinate (PubChem CID 166862997) has the molecular formula C4H3N2O2S- and a molecular weight of 143.15 g/mol. Its IUPAC name is 1,1-dicyanoethanesulfinate.

Molecular Properties

Compound Name1,1-dicyanoethanesulfinate
PubChem CID166862997
Molecular FormulaC4H3N2O2S-
Molecular Weight143.15 g/mol
Exact Mass142.99
IUPAC Name1,1-dicyanoethanesulfinate
SMILESCC(C#N)(C#N)S(=O)[O-]
InChIInChI=1S/C4H4N2O2S/c1-4(2-5,3-6)9(7)8/h1H3,(H,7,8)/p-1
InChIKeyZHIDPYSTSVFMLS-UHFFFAOYSA-M
XLogP-0.33
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-cyano-3-methylbutane-1-sulfinate
CID 165453808
1,1-diaminoethanesulfinate
CID 90404877
sodium 1,1-difluoroethanesulfinate
CID 117065045
2-methylpent-3-yne-2-sulfinate
CID 90961293
sodium 4-(2-cyanopropan-2-yl)benzenesulfinate
CID 165455328
sodium 5-cyano-3-methylpent-1-yne-3-sulfinate
CID 132544893
2-cyano-2-methylpropane-1-sulfinyl chloride
CID 165452700
ethane;trifluoromethanesulfinate
CID 89437311
1-cyanoethanesulfinate
CID 57151458
N-(2-cyanopropan-2-yl)propane-2-sulfinamide
CID 130992639
3-ethyl-2,2-dimethylpentane-3-sulfinate
CID 57421679
cyano-(sulfinatoamino)methane
CID 58899516

Frequently Asked Questions

What is the IUPAC name of 1,1-dicyanoethanesulfinate?
The IUPAC name of 1,1-dicyanoethanesulfinate (CID 166862997) is 1,1-dicyanoethanesulfinate.
What is the SMILES notation for 1,1-dicyanoethanesulfinate?
The canonical SMILES for 1,1-dicyanoethanesulfinate is CC(C#N)(C#N)S(=O)[O-].
What is the InChIKey of 1,1-dicyanoethanesulfinate?
The InChIKey is ZHIDPYSTSVFMLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4N2O2S/c1-4(2-5,3-6)9(7)8/h1H3,(H,7,8)/p-1.
What are the key properties of 1,1-dicyanoethanesulfinate?
1,1-dicyanoethanesulfinate has a molecular weight of 143.15 g/mol, XLogP of -0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyanoethanesulfinate is sourced from PubChem (CID 166862997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).