2-cyanoethanesulfinate

C3H4NO2S- — CID 13226206

IUPAC2-cyanoethanesulfinate
SMILESN#CCCS(=O)[O-]
InChIInChI=1S/C3H5NO2S/c4-2-1-3-7(5)6/h1,3H2,(H,5,6)/p-1
InChIKeyYMTCMBFUXPOIMN-UHFFFAOYSA-M
MW118.14 g/mol
LogP-0.22
Rot. Bonds2

About 2-cyanoethanesulfinate

2-cyanoethanesulfinate (PubChem CID 13226206) has the molecular formula C3H4NO2S- and a molecular weight of 118.14 g/mol. Its IUPAC name is 2-cyanoethanesulfinate.

Molecular Properties

Compound Name2-cyanoethanesulfinate
PubChem CID13226206
Molecular FormulaC3H4NO2S-
Molecular Weight118.14 g/mol
Exact Mass118.00
IUPAC Name2-cyanoethanesulfinate
SMILESN#CCCS(=O)[O-]
InChIInChI=1S/C3H5NO2S/c4-2-1-3-7(5)6/h1,3H2,(H,5,6)/p-1
InChIKeyYMTCMBFUXPOIMN-UHFFFAOYSA-M
XLogP-0.22
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethanesulfinate?
The IUPAC name of 2-cyanoethanesulfinate (CID 13226206) is 2-cyanoethanesulfinate.
What is the SMILES notation for 2-cyanoethanesulfinate?
The canonical SMILES for 2-cyanoethanesulfinate is N#CCCS(=O)[O-].
What is the InChIKey of 2-cyanoethanesulfinate?
The InChIKey is YMTCMBFUXPOIMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5NO2S/c4-2-1-3-7(5)6/h1,3H2,(H,5,6)/p-1.
What are the key properties of 2-cyanoethanesulfinate?
2-cyanoethanesulfinate has a molecular weight of 118.14 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethanesulfinate is sourced from PubChem (CID 13226206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).