2-cyanoprop-2-ene-1-sulfinate

C4H4NO2S- — CID 175012017

IUPAC2-cyanoprop-2-ene-1-sulfinate
SMILESC=C(C#N)CS(=O)[O-]
InChIInChI=1S/C4H5NO2S/c1-4(2-5)3-8(6)7/h1,3H2,(H,6,7)/p-1
InChIKeyWOEPFDBBUQNALS-UHFFFAOYSA-M
MW130.15 g/mol
LogP-0.05
Rot. Bonds2

About 2-cyanoprop-2-ene-1-sulfinate

2-cyanoprop-2-ene-1-sulfinate (PubChem CID 175012017) has the molecular formula C4H4NO2S- and a molecular weight of 130.15 g/mol. Its IUPAC name is 2-cyanoprop-2-ene-1-sulfinate.

Molecular Properties

Compound Name2-cyanoprop-2-ene-1-sulfinate
PubChem CID175012017
Molecular FormulaC4H4NO2S-
Molecular Weight130.15 g/mol
Exact Mass130.00
IUPAC Name2-cyanoprop-2-ene-1-sulfinate
SMILESC=C(C#N)CS(=O)[O-]
InChIInChI=1S/C4H5NO2S/c1-4(2-5)3-8(6)7/h1,3H2,(H,6,7)/p-1
InChIKeyWOEPFDBBUQNALS-UHFFFAOYSA-M
XLogP-0.05
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-ene-1-sulfinate?
The IUPAC name of 2-cyanoprop-2-ene-1-sulfinate (CID 175012017) is 2-cyanoprop-2-ene-1-sulfinate.
What is the SMILES notation for 2-cyanoprop-2-ene-1-sulfinate?
The canonical SMILES for 2-cyanoprop-2-ene-1-sulfinate is C=C(C#N)CS(=O)[O-].
What is the InChIKey of 2-cyanoprop-2-ene-1-sulfinate?
The InChIKey is WOEPFDBBUQNALS-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5NO2S/c1-4(2-5)3-8(6)7/h1,3H2,(H,6,7)/p-1.
What are the key properties of 2-cyanoprop-2-ene-1-sulfinate?
2-cyanoprop-2-ene-1-sulfinate has a molecular weight of 130.15 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoprop-2-ene-1-sulfinate is sourced from PubChem (CID 175012017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).