1-cyanoethanesulfinate

C3H4NO2S- — CID 57151458

IUPAC1-cyanoethanesulfinate
SMILESCC(C#N)S(=O)[O-]
InChIInChI=1S/C3H5NO2S/c1-3(2-4)7(5)6/h3H,1H3,(H,5,6)/p-1
InChIKeyWPFZMEYTHVWFDK-UHFFFAOYSA-M
MW118.14 g/mol
LogP-0.22
Rot. Bonds1

About 1-cyanoethanesulfinate

1-cyanoethanesulfinate (PubChem CID 57151458) has the molecular formula C3H4NO2S- and a molecular weight of 118.14 g/mol. Its IUPAC name is 1-cyanoethanesulfinate.

Molecular Properties

Compound Name1-cyanoethanesulfinate
PubChem CID57151458
Molecular FormulaC3H4NO2S-
Molecular Weight118.14 g/mol
Exact Mass118.00
IUPAC Name1-cyanoethanesulfinate
SMILESCC(C#N)S(=O)[O-]
InChIInChI=1S/C3H5NO2S/c1-3(2-4)7(5)6/h3H,1H3,(H,5,6)/p-1
InChIKeyWPFZMEYTHVWFDK-UHFFFAOYSA-M
XLogP-0.22
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 166862997

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethanesulfinate?
The IUPAC name of 1-cyanoethanesulfinate (CID 57151458) is 1-cyanoethanesulfinate.
What is the SMILES notation for 1-cyanoethanesulfinate?
The canonical SMILES for 1-cyanoethanesulfinate is CC(C#N)S(=O)[O-].
What is the InChIKey of 1-cyanoethanesulfinate?
The InChIKey is WPFZMEYTHVWFDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5NO2S/c1-3(2-4)7(5)6/h3H,1H3,(H,5,6)/p-1.
What are the key properties of 1-cyanoethanesulfinate?
1-cyanoethanesulfinate has a molecular weight of 118.14 g/mol, XLogP of -0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethanesulfinate is sourced from PubChem (CID 57151458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).