1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid

C6H11NO3S — CID 57280783

IUPAC1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid
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)
InChIKeyANXFAFURGWQGLY-UHFFFAOYSA-N
MW177.22 g/mol
LogP-0.10
Rot. Bonds4

About 1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid

1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid (PubChem CID 57280783) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid.

Molecular Properties

Compound Name1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid
PubChem CID57280783
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid
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)
InChIKeyANXFAFURGWQGLY-UHFFFAOYSA-N
XLogP-0.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid?
The IUPAC name of 1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid (CID 57280783) is 1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid.
What is the SMILES notation for 1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid?
The canonical SMILES for 1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid is C=CC(C(=O)NCC)S(=O)O.
What is the InChIKey of 1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid?
The InChIKey is ANXFAFURGWQGLY-UHFFFAOYSA-N. 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).
What are the key properties of 1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid?
1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid has a molecular weight of 177.22 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-1-oxobut-3-ene-2-sulfinic acid is sourced from PubChem (CID 57280783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).