1-(ethylamino)-1-oxobut-3-ene-2-sulfinate

C6H10NO3S- — CID 57280782

IUPAC1-(ethylamino)-1-oxobut-3-ene-2-sulfinate
SMILESC=CC(C(=O)NCC)S(=O)[O-]
InChIInChI=1S/C6H11NO3S/c1-3-5(11(9)10)6(8)7-4-2/h3,5H,1,4H2,2H3,(H,7,8)(H,9,10)/p-1
InChIKeyANXFAFURGWQGLY-UHFFFAOYSA-M
MW176.22 g/mol
LogP-0.44
Rot. Bonds4

About 1-(ethylamino)-1-oxobut-3-ene-2-sulfinate

1-(ethylamino)-1-oxobut-3-ene-2-sulfinate (PubChem CID 57280782) has the molecular formula C6H10NO3S- and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-(ethylamino)-1-oxobut-3-ene-2-sulfinate.

Molecular Properties

Compound Name1-(ethylamino)-1-oxobut-3-ene-2-sulfinate
PubChem CID57280782
Molecular FormulaC6H10NO3S-
Molecular Weight176.22 g/mol
Exact Mass176.04
IUPAC Name1-(ethylamino)-1-oxobut-3-ene-2-sulfinate
SMILESC=CC(C(=O)NCC)S(=O)[O-]
InChIInChI=1S/C6H11NO3S/c1-3-5(11(9)10)6(8)7-4-2/h3,5H,1,4H2,2H3,(H,7,8)(H,9,10)/p-1
InChIKeyANXFAFURGWQGLY-UHFFFAOYSA-M
XLogP-0.44
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-enyl-2-ethenylsulfonylacetamide
CID 20686496
N-(1-methylsulfonylbut-3-enyl)acetamide
CID 22082528
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide
CID 24284483
1-Oxo-1-[2-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate
CID 53911946
1-Oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate
CID 57216477
2-ethenylsulfonyl-N-pent-4-enylacetamide
CID 60076767
N-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]acetamide
CID 177991259
1-(Ethylamino)-1-oxobut-3-ene-2-sulfinic acid
CID 57280783
N-(2-ethylsulfonylethyl)pent-4-enamide
CID 60231371
2-ethylsulfonyl-N-prop-2-enylpropanamide
CID 60452412
2-methylsulfonyl-N-prop-2-enylacetamide
CID 60768425
N-(2-sulfamoylethyl)but-3-enamide
CID 62678920

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-1-oxobut-3-ene-2-sulfinate?
The IUPAC name of 1-(ethylamino)-1-oxobut-3-ene-2-sulfinate (CID 57280782) is 1-(ethylamino)-1-oxobut-3-ene-2-sulfinate.
What is the SMILES notation for 1-(ethylamino)-1-oxobut-3-ene-2-sulfinate?
The canonical SMILES for 1-(ethylamino)-1-oxobut-3-ene-2-sulfinate is C=CC(C(=O)NCC)S(=O)[O-].
What is the InChIKey of 1-(ethylamino)-1-oxobut-3-ene-2-sulfinate?
The InChIKey is ANXFAFURGWQGLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO3S/c1-3-5(11(9)10)6(8)7-4-2/h3,5H,1,4H2,2H3,(H,7,8)(H,9,10)/p-1.
What are the key properties of 1-(ethylamino)-1-oxobut-3-ene-2-sulfinate?
1-(ethylamino)-1-oxobut-3-ene-2-sulfinate has a molecular weight of 176.22 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-1-oxobut-3-ene-2-sulfinate is sourced from PubChem (CID 57280782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).