1-(ethylamino)ethenesulfinate

C4H8NO2S- — CID 174895438

IUPAC1-(ethylamino)ethenesulfinate
SMILESC=C(NCC)S(=O)[O-]
InChIInChI=1S/C4H9NO2S/c1-3-5-4(2)8(6)7/h5H,2-3H2,1H3,(H,6,7)/p-1
InChIKeyQCABGELTMFFHGF-UHFFFAOYSA-M
MW134.18 g/mol
LogP-0.05
Rot. Bonds3

About 1-(ethylamino)ethenesulfinate

1-(ethylamino)ethenesulfinate (PubChem CID 174895438) has the molecular formula C4H8NO2S- and a molecular weight of 134.18 g/mol. Its IUPAC name is 1-(ethylamino)ethenesulfinate.

Molecular Properties

Compound Name1-(ethylamino)ethenesulfinate
PubChem CID174895438
Molecular FormulaC4H8NO2S-
Molecular Weight134.18 g/mol
Exact Mass134.03
IUPAC Name1-(ethylamino)ethenesulfinate
SMILESC=C(NCC)S(=O)[O-]
InChIInChI=1S/C4H9NO2S/c1-3-5-4(2)8(6)7/h5H,2-3H2,1H3,(H,6,7)/p-1
InChIKeyQCABGELTMFFHGF-UHFFFAOYSA-M
XLogP-0.05
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Ethylamino)ethenesulfinic acid
CID 174895439

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)ethenesulfinate?
The IUPAC name of 1-(ethylamino)ethenesulfinate (CID 174895438) is 1-(ethylamino)ethenesulfinate.
What is the SMILES notation for 1-(ethylamino)ethenesulfinate?
The canonical SMILES for 1-(ethylamino)ethenesulfinate is C=C(NCC)S(=O)[O-].
What is the InChIKey of 1-(ethylamino)ethenesulfinate?
The InChIKey is QCABGELTMFFHGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO2S/c1-3-5-4(2)8(6)7/h5H,2-3H2,1H3,(H,6,7)/p-1.
What are the key properties of 1-(ethylamino)ethenesulfinate?
1-(ethylamino)ethenesulfinate has a molecular weight of 134.18 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)ethenesulfinate is sourced from PubChem (CID 174895438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).