1-(ethylamino)ethenesulfinic acid

C4H9NO2S — CID 174895439

IUPAC1-(ethylamino)ethenesulfinic acid
SMILESC=C(NCC)S(=O)O
InChIInChI=1S/C4H9NO2S/c1-3-5-4(2)8(6)7/h5H,2-3H2,1H3,(H,6,7)
InChIKeyQCABGELTMFFHGF-UHFFFAOYSA-N
MW135.19 g/mol
LogP0.29
Rot. Bonds3

About 1-(ethylamino)ethenesulfinic acid

1-(ethylamino)ethenesulfinic acid (PubChem CID 174895439) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is 1-(ethylamino)ethenesulfinic acid.

Molecular Properties

Compound Name1-(ethylamino)ethenesulfinic acid
PubChem CID174895439
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name1-(ethylamino)ethenesulfinic acid
SMILESC=C(NCC)S(=O)O
InChIInChI=1S/C4H9NO2S/c1-3-5-4(2)8(6)7/h5H,2-3H2,1H3,(H,6,7)
InChIKeyQCABGELTMFFHGF-UHFFFAOYSA-N
XLogP0.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(ethylamino)ethenesulfinic acid?
The IUPAC name of 1-(ethylamino)ethenesulfinic acid (CID 174895439) is 1-(ethylamino)ethenesulfinic acid.
What is the SMILES notation for 1-(ethylamino)ethenesulfinic acid?
The canonical SMILES for 1-(ethylamino)ethenesulfinic acid is C=C(NCC)S(=O)O.
What is the InChIKey of 1-(ethylamino)ethenesulfinic acid?
The InChIKey is QCABGELTMFFHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c1-3-5-4(2)8(6)7/h5H,2-3H2,1H3,(H,6,7).
What are the key properties of 1-(ethylamino)ethenesulfinic acid?
1-(ethylamino)ethenesulfinic acid has a molecular weight of 135.19 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)ethenesulfinic acid is sourced from PubChem (CID 174895439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).